material

ZnSnP2

ID:

mp-4175

DOI:

10.17188/1207922


Tags: Zinc tin(IV) phosphide Tin zinc phosphide (1/1/2) Zinc tin diphosphide

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
-0.189 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
4.39 g/cm3

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

Decomposes To
Stable
Band Gap
0.702 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 22179 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]
TiO2 (mp-390) <0 0 1> <0 0 1> 0.000 130.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.001 162.8
Al (mp-134) <1 1 0> <1 1 0> 0.001 92.3
Al (mp-134) <1 0 0> <0 0 1> 0.002 32.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.002 32.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.004 260.5
Cu (mp-30) <1 0 0> <0 0 1> 0.008 65.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.011 92.3
KCl (mp-23193) <1 0 0> <0 0 1> 0.012 162.8
NaCl (mp-22862) <1 0 0> <0 0 1> 0.014 32.6
AlN (mp-661) <1 0 1> <0 0 1> 0.016 195.4
Ni (mp-23) <1 1 0> <1 1 0> 0.020 276.9
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.020 293.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.031 92.3
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.032 218.8
C (mp-48) <1 0 1> <0 0 1> 0.037 260.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.048 184.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.051 184.6
Al (mp-134) <1 1 1> <0 0 1> 0.056 228.0
C (mp-48) <0 0 1> <0 0 1> 0.056 260.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.059 184.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.065 92.3
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.065 218.8
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.066 92.3
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.071 260.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.075 184.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.075 92.3
CdS (mp-672) <1 1 1> <0 0 1> 0.079 260.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.082 32.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.083 92.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.103 92.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.115 228.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.117 228.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.117 65.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.122 32.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.128 358.2
Mg (mp-153) <0 0 1> <0 0 1> 0.128 325.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.128 325.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.129 325.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.138 293.1
Te2W (mp-22693) <0 1 0> <1 0 1> 0.139 218.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.139 32.6
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.157 228.0
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.158 162.8
Ni (mp-23) <1 0 0> <0 0 1> 0.159 162.8
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.166 92.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.179 260.5
Ge (mp-32) <1 1 0> <1 1 0> 0.182 92.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.186 276.9
BN (mp-984) <1 0 0> <0 0 1> 0.187 97.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
97 46 47 0 0 0
46 97 47 0 0 0
47 47 100 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
14.8 -4.8 -4.7 0 0 0
-4.8 14.8 -4.7 0 0 0
-4.7 -4.7 14.3 0 0 0
0 0 0 19.7 0 0
0 0 0 0 19.7 0
0 0 0 0 0 19.7
Shear Modulus GV
41 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
64 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
0.57
Poisson's Ratio
0.25

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.09285 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.09285 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.08501
Piezoelectric Modulus ‖eijmax
0.09285 C/m2
Crystallographic Direction vmax
-1.00000
1.00000
-0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
13.07 0.00 0.00
0.00 13.07 -0.00
0.00 -0.00 13.12
Dielectric Tensor εij (total)
15.50 0.00 0.00
0.00 15.50 -0.00
0.00 -0.00 15.74
Polycrystalline dielectric constant εpoly
(electronic contribution)
13.09
Polycrystalline dielectric constant εpoly
(total)
15.58
Refractive Index n
3.62
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnSnAs2 (mp-5190) 0.0242 0.000 3
ZnSnSb2 (mp-4756) 0.0532 0.000 3
ZnCdTe2 (mp-971837) 0.0309 0.005 3
BeSiAs2 (mp-1009087) 0.0342 0.000 3
ZnSiP2 (mp-4763) 0.0672 0.000 3
GaFe2AgTe4 (mp-1079848) 0.0961 0.221 4
MnCu2SnS4 (mp-19722) 0.0961 0.000 4
MnCu2SnS4 (mp-986979) 0.0916 0.000 4
LiIn2CuSe4 (mp-1079491) 0.0844 0.004 4
ZnCu2GeTe4 (mp-12854) 0.0841 0.004 4
BeP2 (mp-27148) 0.1020 0.000 2
CuI (mp-673245) 0.1505 0.009 2
ZnTe (mp-571195) 0.1461 0.003 2
BC7 (mp-1095030) 0.1449 0.274 2
SiGe (mp-1096549) 0.1280 0.020 2
Sn (mp-949028) 0.1822 0.027 1
C (mp-611448) 0.1952 0.142 1
Si (mp-971662) 0.1845 0.063 1
C (mp-616440) 0.1944 0.141 1
C (mp-569567) 0.1956 0.174 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 Sn_d P
Final Energy/Atom
-4.2146 eV
Corrected Energy
-33.7167 eV
-33.7167 eV = -33.7167 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 648168
  • 648165
  • 77803
  • 648170
  • 184466
  • 22179
Submitted by
User remarks:
  • Zinc tin(IV) 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)