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-0.717 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. |
Density6.43 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|---|
Ga2O3 (mp-886) | <1 0 1> | <1 1 -1> | 0.000 | 230.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.001 | 71.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.001 | 292.4 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 0.003 | 227.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 0.003 | 227.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.010 | 165.7 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 0.011 | 310.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 0.012 | 227.3 |
WS2 (mp-224) | <0 0 1> | <1 0 -1> | 0.012 | 227.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.012 | 292.4 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 0.015 | 227.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 0.016 | 332.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.017 | 160.0 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 0.017 | 227.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.017 | 307.8 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 -1> | 0.017 | 272.7 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 0.018 | 208.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.019 | 94.7 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.020 | 299.4 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.023 | 292.4 |
Ga2O3 (mp-886) | <1 1 1> | <1 0 1> | 0.024 | 252.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.025 | 50.5 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.025 | 299.4 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 0.029 | 272.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 0.029 | 224.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 0.032 | 227.3 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 0.033 | 272.7 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.035 | 284.1 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.036 | 355.2 |
TiO2 (mp-390) | <0 0 1> | <1 1 -1> | 0.039 | 230.9 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 0> | 0.039 | 299.4 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.040 | 299.4 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.043 | 208.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.043 | 189.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.044 | 118.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.044 | 284.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 0.045 | 292.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.045 | 292.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.046 | 355.2 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 1> | 0.048 | 265.9 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 0.050 | 227.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.051 | 151.4 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.055 | 125.3 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.056 | 292.4 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 0 -1> | 0.057 | 227.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 0.057 | 248.4 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.058 | 299.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.060 | 189.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.061 | 299.4 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 -1> | 0.064 | 318.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
18 | 6 | 6 | 0 | 0 | 0 |
6 | 65 | 11 | 0 | 0 | 0 |
6 | 11 | 110 | 0 | 1 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 1 | 0 | 2 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
58.5 | -5.1 | -2.5 | 0 | -12 | 0 |
-5.1 | 16.2 | -1.3 | 0 | -1.6 | 0 |
-2.5 | -1.3 | 9.4 | 0 | -2.4 | 0 |
0 | 0 | 0 | 75.1 | 0 | -4.5 |
-12 | -1.6 | -2.4 | 0 | 593.1 | 0 |
0 | 0 | 0 | -4.5 | 0 | 200.5 |
Shear Modulus GV15 GPa |
Bulk Modulus KV26 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR15 GPa |
Shear Modulus GVRH10 GPa |
Bulk Modulus KVRH21 GPa |
Elastic Anisotropy10.95 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Rb(ThSe3)2 (mp-9523) | 0.6494 | 0.000 | 3 |
BaCaI4 (mp-753709) | 0.6789 | 0.069 | 3 |
HfSiTe (mp-13963) | 0.6355 | 0.000 | 3 |
K(USe3)2 (mp-12414) | 0.6667 | 0.000 | 3 |
ZrSiTe (mp-19917) | 0.6603 | 0.000 | 3 |
CeMnSbO (mp-542723) | 0.5715 | 0.108 | 4 |
LaMnSbO (mp-18745) | 0.5874 | 0.043 | 4 |
CeCdAsO (mp-10316) | 0.5955 | 0.045 | 4 |
SmMnSbO (mp-510488) | 0.5519 | 0.090 | 4 |
NdMnSbO (mp-18755) | 0.5625 | 0.068 | 4 |
UTe3 (mp-8357) | 0.2981 | 0.042 | 2 |
HfTe3 (mp-1025459) | 0.1908 | 0.027 | 2 |
HfSe3 (mp-15622) | 0.3959 | 0.000 | 2 |
ZrSe3 (mp-1683) | 0.4262 | 0.000 | 2 |
UTe3 (mp-568948) | 0.3037 | 0.042 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.6744 | 0.161 | 5 |
Ce8Fe8As8O7F (mp-705511) | 0.6844 | 0.099 | 5 |
SrNd7Fe8(AsO)8 (mp-705458) | 0.6355 | 0.208 | 5 |
Sm6Fe6As6O5F (mp-697821) | 0.6497 | 0.170 | 5 |
SrNd5Fe6(AsO)6 (mp-694989) | 0.6508 | 0.154 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Te |
Final Energy/Atom-5.2110 eV |
Corrected Energy-41.6884 eV
-41.6884 eV = -41.6884 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)