mp-938: GeTe (trigonal, R3m, 160)

material

GeTe

ID:

mp-938

DOI:

10.17188/1272924

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Piezoelectricity
Dielectric Properties
Similar Structures
Calculation Summary
Provenance/Citation

Tags: Germanium telluride (1/1) - alpha Germanium telluride Germanium(II) telluride Germanium telluride (1/1)

Material Details

Final Magnetic Moment 0.000 μ_B Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering NM
Formation Energy / Atom -0.091 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.000 eV The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.
Density 5.91 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 0.564 eV In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin R3m [160]
Hall R 3 2"
Point Group 3m
Crystal System trigonal

Electronic Structure

Topological data for ICSD ID 43202 from Topological Materials Database

Topological Classification

trivial*

Subclassification

LCEBR^†

* trivial insulator or metal

^† Linear Combination of Elementary Band Representations

Band Structure

Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

Select radiation source:

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV

3 eV

FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
PbSe (mp-2201)	<1 1 1>	<0 0 1>	0.000	201.5
GaSb (mp-1156)	<1 1 1>	<0 0 1>	0.003	201.5
LiF (mp-1138)	<1 1 1>	<0 0 1>	0.005	201.5
DyScO₃ (mp-31120)	<0 1 1>	<1 0 0>	0.006	322.5
TbScO₃ (mp-31119)	<0 1 1>	<1 0 0>	0.007	322.5
WS₂ (mp-224)	<0 0 1>	<0 0 1>	0.010	62.0
MoS₂ (mp-1434)	<0 0 1>	<0 0 1>	0.010	62.0
CdSe (mp-2691)	<1 1 1>	<0 0 1>	0.010	201.5
GdScO₃ (mp-5690)	<0 1 0>	<0 0 1>	0.017	310.0
Si (mp-149)	<1 0 0>	<1 1 0>	0.017	239.4
SiC (mp-7631)	<0 0 1>	<0 0 1>	0.017	108.5
CeO₂ (mp-20194)	<1 0 0>	<1 1 0>	0.019	239.4
SiC (mp-11714)	<0 0 1>	<0 0 1>	0.021	108.5
PbS (mp-21276)	<1 1 1>	<0 0 1>	0.021	62.0
Ga₂O₃ (mp-886)	<1 1 0>	<0 0 1>	0.022	294.5
ZrO₂ (mp-2858)	<1 0 0>	<1 0 0>	0.022	230.4
CdS (mp-672)	<1 0 0>	<1 0 0>	0.024	230.4
SrTiO₃ (mp-4651)	<1 0 1>	<0 0 1>	0.029	108.5
ZnO (mp-2133)	<1 1 0>	<1 0 1>	0.031	243.0
Mg (mp-153)	<1 1 1>	<1 1 0>	0.032	239.4
InP (mp-20351)	<1 1 1>	<0 0 1>	0.036	62.0
Mg (mp-153)	<0 0 1>	<0 0 1>	0.037	62.0
KCl (mp-23193)	<1 0 0>	<0 0 1>	0.044	325.5
GaP (mp-2490)	<1 0 0>	<1 1 0>	0.046	239.4
CdS (mp-672)	<1 1 1>	<0 0 1>	0.049	263.5
BaTiO₃ (mp-5986)	<1 1 0>	<0 0 1>	0.055	217.0
CdS (mp-672)	<0 0 1>	<0 0 1>	0.060	15.5
GaN (mp-804)	<0 0 1>	<0 0 1>	0.060	62.0
C (mp-66)	<1 1 1>	<0 0 1>	0.061	201.5
Ni (mp-23)	<1 0 0>	<1 1 1>	0.063	243.9
Cu (mp-30)	<1 1 1>	<0 0 1>	0.063	201.5
LiAlO₂ (mp-3427)	<0 0 1>	<1 1 1>	0.065	81.3
GdScO₃ (mp-5690)	<0 1 1>	<1 0 0>	0.068	322.5
Ge(Bi₃O₅)₄ (mp-23352)	<1 1 1>	<0 0 1>	0.071	186.0
CaCO₃ (mp-3953)	<0 0 1>	<0 0 1>	0.073	201.5
CaF₂ (mp-2741)	<1 0 0>	<1 1 0>	0.074	239.4
TiO₂ (mp-2657)	<0 0 1>	<1 1 0>	0.075	319.2
ZnTe (mp-2176)	<1 1 1>	<0 0 1>	0.085	201.5
KP(HO₂)₂ (mp-23959)	<1 1 0>	<1 0 0>	0.085	138.2
GdScO₃ (mp-5690)	<1 0 1>	<1 0 1>	0.086	340.3
CsI (mp-614603)	<1 1 1>	<0 0 1>	0.090	108.5
TePb (mp-19717)	<1 1 1>	<0 0 1>	0.094	294.5
SrTiO₃ (mp-4651)	<1 0 0>	<0 0 1>	0.095	310.0
InAs (mp-20305)	<1 1 1>	<0 0 1>	0.099	201.5
Te₂W (mp-22693)	<0 0 1>	<1 0 1>	0.103	291.6
TbScO₃ (mp-31119)	<0 1 0>	<0 0 1>	0.104	310.0
TbScO₃ (mp-31119)	<1 0 1>	<1 0 1>	0.108	340.3
BN (mp-984)	<1 0 0>	<0 0 1>	0.112	372.0
NdGaO₃ (mp-3196)	<1 0 1>	<1 0 0>	0.116	322.5
GaN (mp-804)	<1 0 1>	<0 0 1>	0.124	263.5

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
87	17	16	-16	0	0
17	87	16	16	0	0
16	16	33	0	0	0
-16	16	0	26	0	0
0	0	0	0	26	-16
0	0	0	0	-16	35

Compliance Tensor Sij (10^-12Pa^-1)
15.4	-4.1	-5.5	11.7	0	0
-4.1	15.4	-5.5	-11.7	0	0
-5.5	-5.5	35.2	0	0	0
11.7	-11.7	0	52.4	0	0
0	0	0	0	52.4	23.3
0	0	0	0	23.3	39

Shear Modulus G_V 28 GPa	Bulk Modulus K_V 34 GPa
Shear Modulus G_R 20 GPa	Bulk Modulus K_R 28 GPa
Shear Modulus G_VRH 24 GPa	Bulk Modulus K_VRH 31 GPa
Elastic Anisotropy 2.25	Poisson's Ratio 0.19

Piezoelectricity

Reference for tensor and properties: Methodology

Piezoelectric Tensor e_ij (C/m²)
0.00000	0.00000	0.00000	0.00000	-3.82843	0.25660
0.25660	-0.25660	0.00000	-3.82843	0.00000	0.00000
0.10250	0.10250	-2.03044	0.00000	0.00000	0.00000

Piezoelectric Modulus ‖e_ij‖_max

3.84559 C/m²

Crystallographic Direction v_max
-0.00000
1.00000
-0.00000

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
39.73	0.00	0.00
0.00	39.73	0.00
0.00	0.00	33.83

Dielectric Tensor ε_ij (total)
117.86	0.00	0.00
0.00	117.86	0.00
0.00	0.00	45.12

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

37.76

Polycrystalline dielectric constant ε_poly
(total)

93.61

Refractive Index n

6.15

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
Sr(SnAs)₂ (mp-9379)	0.4108	0.000	3
NaErO₂ (mp-11601)	0.4596	0.001	3
LiFe₂O₃ (mp-769789)	0.4400	0.088	3
NaSmO₂ (mp-756034)	0.4506	0.025	3
TaCuN₂ (mp-999135)	0.4484	0.387	3
Li₃Ti₂MnO₆ (mp-771528)	0.4827	0.080	4
Li₂MnO₂F (mp-764230)	0.4708	0.043	4
Li₃Mn₂CoO₆ (mp-761367)	0.4545	0.043	4
Li₂VO₂F (mp-777778)	0.4828	0.066	4
Li₃Ti₂FeO₆ (mp-774337)	0.4656	0.082	4
Sb₁₆Te₃ (mp-640862)	0.4386	0.000	2
Bi₂Te₃ (mp-568390)	0.4342	0.244	2
RbN (mp-1064529)	0.4071	1.517	2
RbN (mp-1066707)	0.4373	1.517	2
PbS (mp-1091375)	0.3211	0.018	2
Na₆MnNi₃(SbO₆)₂ (mp-1094109)	0.6958	0.003	5
Sb (mp-632286)	0.3988	0.065	1
Bi (mp-23152)	0.1239	0.000	1
Te (mp-570459)	0.3789	0.041	1
Sb (mp-104)	0.2000	0.003	1
P (mp-130)	0.4609	0.083	1

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA	Energy Cutoff 520 eV
# of K-points None	U Values --
Pseudopotentials VASP PAW: Ge_d Te	Final Energy/Atom -3.9736 eV
Corrected Energy -7.9472 eV How do we arrive at this value? -7.9472 eV = -7.9472 eV (uncorrected energy) Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

159907
188458
56039
56040
56041
659806
659808
43202
655497
659805
165414
56038

Submitted by

Materials Project

User remarks:

Germanium telluride (1/1)

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)

material

GeTe

ID:

mp-938

DOI:

10.17188/1272924

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Topological Classification

Subclassification

Band Structure

Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Piezoelectricity

Piezoelectric Tensor eij (C/m2)

Piezoelectric Modulus ‖eij‖max

Crystallographic Direction vmax

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Piezoelectric Tensor e_ij (C/m²)

Piezoelectric Modulus ‖e_ij‖_max

Crystallographic Direction v_max

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)