Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.148 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density7.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToReO3 |
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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.000 | 99.5 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.000 | 298.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.000 | 243.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.000 | 162.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.000 | 114.9 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.000 | 99.5 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.002 | 99.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.002 | 81.3 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.003 | 162.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.009 | 162.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.014 | 287.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.015 | 287.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.016 | 287.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.026 | 229.9 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.026 | 298.6 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.027 | 298.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.027 | 298.6 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.047 | 114.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.048 | 287.4 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.066 | 162.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.078 | 99.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.097 | 57.5 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.107 | 162.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.139 | 162.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.165 | 114.9 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.171 | 243.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.171 | 229.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.172 | 162.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.209 | 287.4 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.215 | 298.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.240 | 287.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.247 | 298.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.252 | 243.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.259 | 287.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.263 | 287.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.303 | 287.4 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.308 | 172.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.338 | 172.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.363 | 229.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.397 | 162.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.406 | 99.5 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.425 | 298.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.446 | 287.4 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.454 | 243.8 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.464 | 287.4 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.483 | 298.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.515 | 243.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.525 | 287.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.527 | 243.8 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.548 | 172.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
612 | 54 | 54 | 0 | 0 | 0 |
54 | 612 | 54 | 0 | 0 | 0 |
54 | 54 | 612 | 0 | 0 | 0 |
0 | 0 | 0 | 68 | 0 | 0 |
0 | 0 | 0 | 0 | 68 | 0 |
0 | 0 | 0 | 0 | 0 | 68 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.7 | -0.1 | -0.1 | 0 | 0 | 0 |
-0.1 | 1.7 | -0.1 | 0 | 0 | 0 |
-0.1 | -0.1 | 1.7 | 0 | 0 | 0 |
0 | 0 | 0 | 14.7 | 0 | 0 |
0 | 0 | 0 | 0 | 14.7 | 0 |
0 | 0 | 0 | 0 | 0 | 14.7 |
Shear Modulus GV152 GPa |
Bulk Modulus KV240 GPa |
Shear Modulus GR97 GPa |
Bulk Modulus KR240 GPa |
Shear Modulus GVRH125 GPa |
Bulk Modulus KVRH240 GPa |
Elastic Anisotropy2.82 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
IrO3 (mp-1021489) | 0.1439 | 0.075 | 2 |
NbF3 (mp-1795) | 0.1439 | 0.168 | 2 |
TiF3 (mp-246) | 0.1235 | 0.000 | 2 |
ReO3 (mp-190) | 0.0860 | 0.002 | 2 |
TaO3 (mp-1001011) | 0.0423 | 0.134 | 2 |
ZrFeF6 (mp-554971) | 0.1455 | 0.135 | 3 |
ZrTiF6 (mp-16548) | 0.1427 | 0.018 | 3 |
HfTiF6 (mp-37737) | 0.1427 | 0.883 | 3 |
ZrCoF6 (mp-555491) | 0.1444 | 0.103 | 3 |
MgZrF6 (mp-1025460) | 0.1428 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points7 |
U Values-- |
PseudopotentialsVASP PAW: O Re_pv |
Final Energy/Atom-8.4340 eV |
Corrected Energy-143.3717 eV
-143.3717 eV = -134.9442 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)