Final Magnetic Moment0.000 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-0.147 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinI42m [121] |
HallI 4 2 |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.000 | 158.0 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.001 | 158.0 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.003 | 158.0 |
TiO2 (mp-2657) | <0 0 1> | <1 1 1> | 0.013 | 282.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.014 | 63.2 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.020 | 88.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.025 | 63.2 |
InP (mp-20351) | <1 0 0> | <1 1 1> | 0.027 | 282.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.032 | 250.5 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.036 | 158.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.037 | 187.9 |
YAlO3 (mp-3792) | <1 1 0> | <1 1 1> | 0.038 | 282.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.043 | 88.6 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.052 | 284.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.055 | 63.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.056 | 250.5 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.066 | 210.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.069 | 316.0 |
LaF3 (mp-905) | <1 1 0> | <1 0 1> | 0.070 | 280.6 |
C (mp-48) | <0 0 1> | <1 0 1> | 0.074 | 210.4 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.082 | 62.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.087 | 31.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.089 | 158.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.092 | 265.7 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.095 | 158.0 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.103 | 63.2 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.104 | 88.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.104 | 313.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.110 | 88.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.113 | 63.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.116 | 265.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.120 | 94.0 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.120 | 158.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.121 | 265.7 |
MgF2 (mp-1249) | <0 0 1> | <1 1 1> | 0.122 | 282.1 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 0.128 | 221.2 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.131 | 282.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.142 | 250.5 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.148 | 88.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.154 | 158.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.156 | 250.5 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.157 | 158.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.159 | 221.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 0.160 | 140.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.162 | 158.0 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.164 | 31.6 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.171 | 265.7 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 1> | 0.174 | 280.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.176 | 88.6 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.179 | 252.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
82 | 52 | 52 | 0 | 0 | 0 |
52 | 82 | 52 | 0 | 0 | 0 |
52 | 52 | 79 | 0 | 0 | 0 |
0 | 0 | 0 | 30 | 0 | 0 |
0 | 0 | 0 | 0 | 30 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24 | -8.7 | -10 | 0 | 0 | 0 |
-8.7 | 24 | -10 | 0 | 0 | 0 |
-10 | -10 | 25.7 | 0 | 0 | 0 |
0 | 0 | 0 | 33.9 | 0 | 0 |
0 | 0 | 0 | 0 | 33.9 | 0 |
0 | 0 | 0 | 0 | 0 | 36.5 |
Shear Modulus GV23 GPa |
Bulk Modulus KV62 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR62 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH62 GPa |
Elastic Anisotropy0.58 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cu2SiTe3 (mp-675120) | 0.0585 | 0.000 | 3 |
In2AsSe (mp-676682) | 0.0526 | 0.132 | 3 |
In4As3Se (mp-685956) | 0.0252 | 0.061 | 3 |
BC2N (mp-1079201) | 0.0554 | 0.886 | 3 |
Al3GaN4 (mp-1019378) | 0.0590 | 0.019 | 3 |
ZnCu2GeS4 (mp-6408) | 0.0458 | 0.000 | 4 |
ZnCu2SiTe4 (mp-1078498) | 0.0437 | 0.000 | 4 |
ZnCu2GeTe4 (mp-1078420) | 0.0667 | 0.003 | 4 |
ZnCu2GeSe4 (mp-10824) | 0.0399 | 0.004 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0647 | 0.037 | 4 |
BeP2 (mp-27148) | 0.0734 | 0.000 | 2 |
Si7Ge (mp-1094056) | 0.1027 | 0.008 | 2 |
ZnTe (mp-571195) | 0.1061 | 0.004 | 2 |
BC7 (mp-1095030) | 0.0741 | 0.280 | 2 |
SiGe (mp-1096549) | 0.0537 | 0.017 | 2 |
Si (mp-149) | 0.1434 | 0.000 | 1 |
Sn (mp-117) | 0.1434 | 0.000 | 1 |
C (mp-66) | 0.1434 | 0.136 | 1 |
Ge (mp-32) | 0.1434 | 0.000 | 1 |
Se (mp-12771) | 0.1434 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv As Se |
Final Energy/Atom-4.0146 eV |
Corrected Energy-32.1168 eV
-32.1168 eV = -32.1168 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)