Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.189 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 eVThe 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. |
Density5.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnSnAs2 |
Band Gap0.392 eVIn 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. |
Hermann MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
Topological ClassificationTI*
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SubclassificationSEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.002 | 100.4 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.005 | 176.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.005 | 35.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.006 | 318.3 |
WS2 (mp-224) | <1 0 0> | <1 0 1> | 0.010 | 317.1 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.011 | 176.8 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.012 | 318.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.013 | 318.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.017 | 176.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.018 | 247.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.030 | 318.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.034 | 318.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.035 | 318.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.040 | 100.4 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.048 | 200.7 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.057 | 176.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.061 | 212.2 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.073 | 282.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.078 | 247.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.079 | 237.9 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 0.091 | 237.9 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.094 | 282.9 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.104 | 200.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.114 | 247.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.117 | 353.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.118 | 353.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.120 | 212.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.125 | 176.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.125 | 35.4 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.137 | 100.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 0.139 | 79.3 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 0.157 | 317.1 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 0.168 | 237.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.169 | 247.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.173 | 141.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.174 | 35.4 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.191 | 100.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 0.205 | 317.1 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.207 | 237.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.215 | 176.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.216 | 35.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 0.222 | 247.6 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.233 | 282.9 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.239 | 318.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.247 | 100.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.248 | 70.7 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.259 | 212.2 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.274 | 176.8 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.279 | 70.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.291 | 35.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
79 | 39 | 39 | 0 | 0 | 0 |
39 | 79 | 39 | 0 | 0 | 0 |
39 | 39 | 80 | 0 | 0 | 0 |
0 | 0 | 0 | 40 | 0 | 0 |
0 | 0 | 0 | 0 | 40 | 0 |
0 | 0 | 0 | 0 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.6 | -6.1 | -6.1 | 0 | 0 | 0 |
-6.1 | 18.6 | -6.1 | 0 | 0 | 0 |
-6.1 | -6.1 | 18.4 | 0 | 0 | 0 |
0 | 0 | 0 | 25.2 | 0 | 0 |
0 | 0 | 0 | 0 | 25.2 | 0 |
0 | 0 | 0 | 0 | 0 | 25.2 |
Shear Modulus GV32 GPa |
Bulk Modulus KV52 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR52 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH52 GPa |
Elastic Anisotropy0.56 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnSnSb2 (mp-4756) | 0.0293 | 0.000 | 3 |
BeGeP2 (mp-1013527) | 0.0571 | 0.000 | 3 |
ZnCdTe2 (mp-971837) | 0.0262 | 0.004 | 3 |
BeSiAs2 (mp-1009087) | 0.0567 | 0.000 | 3 |
ZnSnP2 (mp-4175) | 0.0242 | 0.000 | 3 |
GaFe2AgTe4 (mp-1079848) | 0.1040 | 0.411 | 4 |
MnCu2SnS4 (mp-19722) | 0.1018 | 0.000 | 4 |
MnCu2SnS4 (mp-986979) | 0.0996 | 0.000 | 4 |
LiIn2CuSe4 (mp-1079491) | 0.0845 | 0.003 | 4 |
ZnCu2GeTe4 (mp-12854) | 0.1033 | 0.005 | 4 |
BeP2 (mp-27148) | 0.1163 | 0.000 | 2 |
CuI (mp-673245) | 0.1564 | 0.008 | 2 |
ZnTe (mp-571195) | 0.1625 | 0.004 | 2 |
BC5 (mp-1095514) | 0.1501 | 0.295 | 2 |
SiGe (mp-1096549) | 0.1498 | 0.070 | 2 |
Sn (mp-949028) | 0.1801 | 0.030 | 1 |
C (mp-611448) | 0.2060 | 0.143 | 1 |
Si (mp-971662) | 0.1822 | 0.064 | 1 |
C (mp-616440) | 0.2058 | 0.141 | 1 |
C (mp-569567) | 0.2063 | 0.144 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Sn_d As |
Final Energy/Atom-3.8362 eV |
Corrected Energy-30.6897 eV
-30.6897 eV = -30.6897 eV (uncorrected energy)
|
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)