material

ZnGeP2

ID:

mp-4524

DOI:

10.17188/1208229


Tags: Zinc germanium phosphide (1/1/2) Germanium zinc phosphide (1/1/2) Zinc germanim phosphide Germanium zinc phosphide Zinc germanium phosphide Zinv germanium phosphide

Material Details

Final Magnetic Moment
0.000 μB

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
-0.208 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
4.04 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.189 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
I42d [122]
Hall
I 4 2bw
Point Group
42m
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 16734 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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]
GaP (mp-2490) <1 0 0> <0 0 1> 0.000 30.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.006 238.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.010 30.3
BN (mp-984) <1 1 1> <1 1 0> 0.025 168.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.026 212.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.026 212.1
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.038 212.1
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.039 200.8
InAs (mp-20305) <1 0 0> <0 0 1> 0.045 151.5
Mg (mp-153) <0 0 1> <0 0 1> 0.047 212.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.047 151.5
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.057 151.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.058 84.4
Si (mp-149) <1 1 0> <1 1 0> 0.059 84.4
Al (mp-134) <1 1 0> <1 1 0> 0.059 253.2
Mg (mp-153) <1 1 0> <1 0 1> 0.059 200.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.060 60.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.062 253.2
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.064 90.9
LaF3 (mp-905) <1 0 0> <1 1 1> 0.066 269.0
BN (mp-984) <1 0 0> <1 1 0> 0.077 253.2
BN (mp-984) <1 1 0> <1 1 0> 0.077 168.8
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.083 84.4
MgAl2O4 (mp-3536) <1 0 0> <1 1 1> 0.088 269.0
Si (mp-149) <1 0 0> <0 0 1> 0.090 30.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.093 151.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.097 30.3
GaN (mp-804) <1 0 0> <0 0 1> 0.102 272.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.104 168.8
CdS (mp-672) <1 0 1> <0 0 1> 0.108 363.5
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.113 179.0
ZnO (mp-2133) <1 0 1> <1 0 1> 0.116 200.8
Mg (mp-153) <1 0 1> <1 0 0> 0.123 298.4
Mg (mp-153) <1 1 1> <1 0 0> 0.124 59.7
C (mp-48) <1 0 0> <1 1 0> 0.130 253.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.132 151.5
Ni (mp-23) <1 0 0> <0 0 1> 0.133 60.6
SiC (mp-7631) <1 0 1> <0 0 1> 0.137 242.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.140 253.2
C (mp-48) <1 1 0> <1 1 0> 0.144 168.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.144 242.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.148 212.1
Ge (mp-32) <1 0 0> <1 1 1> 0.151 269.0
Cu (mp-30) <1 0 0> <1 0 0> 0.155 119.4
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.178 200.8
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.182 119.4
GaN (mp-804) <1 1 0> <1 0 1> 0.187 200.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.187 253.2
Cu (mp-30) <1 1 0> <1 1 0> 0.189 168.8
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.190 151.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
121 51 53 0 0 0
51 121 53 0 0 0
53 53 119 0 0 0
0 0 0 63 0 0
0 0 0 0 63 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
11.1 -3.1 -3.6 0 0 0
-3.1 11.1 -3.6 0 0 0
-3.6 -3.6 11.6 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 16.2
Shear Modulus GV
51 GPa
Bulk Modulus KV
75 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
75 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
75 GPa
Elastic Anisotropy
0.45
Poisson's Ratio
0.23

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.06741 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.06741 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.12876
Piezoelectric Modulus ‖eijmax
0.12876 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
11.99 0.00 0.00
0.00 11.99 0.00
0.00 0.00 12.37
Dielectric Tensor εij (total)
13.86 0.00 0.00
0.00 13.86 0.00
0.00 0.00 14.23
Polycrystalline dielectric constant εpoly
(electronic contribution)
12.12
Polycrystalline dielectric constant εpoly
(total)
13.99
Refractive Index n
3.48
Potentially ferroelectric?
Unknown

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -4.386 20.545 4.146 6.577
pack_evans_james -4.386 20.546 0.459 3.528
vinet -4.387 20.531 4.224 5.405
tait -4.387 20.530 0.464 5.674
birch_euler -4.386 20.542 0.520 0.541
pourier_tarantola -4.388 20.526 0.080 2.586
birch_lagrange -4.393 20.537 0.299 6.204
murnaghan -4.385 20.568 0.448 3.389
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CdSnAs2 (mp-3829) 0.0100 0.000 3
MgSnP2 (mp-1009083) 0.0142 0.010 3
CdSnSb2 (mp-10063) 0.0179 0.000 3
GaCuSe2 (mp-4840) 0.0168 0.000 3
InAgTe2 (mp-22386) 0.0098 0.000 3
FeCu2GeS4 (mp-917359) 0.0210 0.041 4
CoCu2GeS4 (mp-6498) 0.0279 0.061 4
CoCu2GeS4 (mp-560428) 0.0323 0.061 4
FeCu2GeS4 (mp-22053) 0.0204 0.041 4
FeCu2GeSe4 (mp-1087471) 0.0608 0.038 4
Si7Ge (mp-1094056) 0.0352 0.010 2
CoO (mp-557513) 0.0407 0.000 2
CuS (mp-760381) 0.0383 0.013 2
CoO (mp-24864) 0.0407 0.000 2
CoO (mp-715460) 0.0405 0.000 2
Si (mp-149) 0.0407 0.000 1
Sn (mp-117) 0.0407 0.000 1
C (mp-66) 0.0407 0.135 1
Ge (mp-32) 0.0407 0.000 1
Se (mp-12771) 0.0407 0.509 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: 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: Zn Ge_d P
Final Energy/Atom
-4.3867 eV
Corrected Energy
-35.0937 eV
-35.0937 eV = -35.0937 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 637510
  • 637504
  • 657302
  • 602069
  • 637511
  • 16734
  • 657291
  • 637508
  • 22181
  • 23706
  • 637513
  • 656275
  • 44261
Submitted by
User remarks:
  • Germanium zinc phosphide

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)