Final Magnetic Moment0.034 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-2.786 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.147 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. |
Density6.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa2O5 + O2 |
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 MauguinIm3 [204] |
Hall-I 2 2 3 |
Point Groupm3 |
Crystal Systemcubic |
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] |
---|---|---|---|---|
Au (mp-81) | <1 0 0> | <1 0 0> | 0.001 | 313.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.040 | 250.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.045 | 313.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.050 | 88.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.068 | 313.5 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.069 | 108.6 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.075 | 62.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.110 | 250.8 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.111 | 313.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.135 | 313.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.142 | 108.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.151 | 62.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.156 | 266.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.174 | 250.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.177 | 62.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.206 | 313.5 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.210 | 108.6 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.217 | 188.1 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.225 | 88.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.239 | 313.5 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | 0.250 | 313.5 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.269 | 62.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.274 | 313.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.276 | 188.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.286 | 62.7 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.303 | 266.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.303 | 266.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.307 | 313.5 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.317 | 266.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.374 | 313.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.375 | 266.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.378 | 313.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.411 | 250.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.427 | 313.5 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.429 | 313.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.429 | 313.5 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.450 | 88.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.467 | 313.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.472 | 177.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.572 | 313.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.576 | 88.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.581 | 250.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.584 | 62.7 |
TiO2 (mp-390) | <0 0 1> | <1 1 1> | 0.607 | 217.2 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.694 | 313.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.697 | 62.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.703 | 313.5 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.703 | 250.8 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.743 | 266.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.749 | 62.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
449 | 57 | 57 | 0 | 0 | 0 |
57 | 449 | 57 | 0 | 0 | 0 |
57 | 57 | 449 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.3 | -0.3 | -0.3 | 0 | 0 | 0 |
-0.3 | 2.3 | -0.3 | 0 | 0 | 0 |
-0.3 | -0.3 | 2.3 | 0 | 0 | 0 |
0 | 0 | 0 | 34.6 | 0 | 0 |
0 | 0 | 0 | 0 | 34.6 | 0 |
0 | 0 | 0 | 0 | 0 | 34.6 |
Shear Modulus GV96 GPa |
Bulk Modulus KV188 GPa |
Shear Modulus GR44 GPa |
Bulk Modulus KR188 GPa |
Shear Modulus GVRH70 GPa |
Bulk Modulus KVRH188 GPa |
Elastic Anisotropy5.89 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgZrF6 (mp-1025460) | 0.0980 | 0.000 | 3 |
ZrFeF6 (mp-608332) | 0.1000 | 0.276 | 3 |
ZrTiF6 (mp-16548) | 0.0980 | 0.019 | 3 |
TaO2F (mp-33997) | 0.0920 | 0.086 | 3 |
HfTiF6 (mp-37737) | 0.0977 | 0.180 | 3 |
CoAg3(CN)6 (mp-6573) | 0.6401 | 0.236 | 4 |
ErCo(CN)6 (mp-6185) | 0.7262 | 0.034 | 4 |
CdPd(CN)6 (mp-606650) | 0.5854 | 0.368 | 4 |
FeAg3(CN)6 (mp-568663) | 0.6592 | 0.307 | 4 |
CrO3 (mvc-11548) | 0.1015 | 0.400 | 2 |
ReO3 (mp-20741) | 0.0441 | 0.002 | 2 |
TiF3 (mp-555601) | 0.1001 | 0.000 | 2 |
TiF3 (mp-246) | 0.0753 | 0.000 | 2 |
ReO3 (mp-190) | 0.0412 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv O |
Final Energy/Atom-8.9349 eV |
Corrected Energy-151.3853 eV
-151.3853 eV = -142.9578 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
|
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)