Final Magnetic Moment0.007 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-0.649 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. |
Density5.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.538 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.000 | 85.7 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.000 | 60.6 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.009 | 105.0 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.012 | 85.7 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.012 | 60.6 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.030 | 257.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.049 | 105.0 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.050 | 105.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.056 | 85.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.063 | 257.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.063 | 303.1 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.081 | 303.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.087 | 60.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.089 | 303.1 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.117 | 171.5 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.119 | 105.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.119 | 181.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.125 | 171.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.126 | 257.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.160 | 257.2 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.160 | 85.7 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.163 | 60.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.171 | 85.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.175 | 60.6 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.178 | 303.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.200 | 60.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.204 | 303.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.207 | 242.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.216 | 242.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.231 | 303.1 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.243 | 242.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.268 | 257.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.304 | 303.1 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.309 | 105.0 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.311 | 85.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.313 | 303.1 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.317 | 60.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.352 | 257.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.386 | 303.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.399 | 303.1 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.433 | 171.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.461 | 60.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.481 | 171.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.487 | 303.1 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.518 | 242.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.531 | 303.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.551 | 303.1 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.575 | 105.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.585 | 257.2 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.617 | 85.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
351 | 66 | 66 | 0 | 0 | 0 |
66 | 351 | 66 | 0 | 0 | 0 |
66 | 66 | 351 | 0 | 0 | 0 |
0 | 0 | 0 | 126 | 0 | 0 |
0 | 0 | 0 | 0 | 126 | 0 |
0 | 0 | 0 | 0 | 0 | 126 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3 | -0.5 | -0.5 | 0 | 0 | 0 |
-0.5 | 3 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 3 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | 0 |
0 | 0 | 0 | 0 | 0 | 8 |
Shear Modulus GV132 GPa |
Bulk Modulus KV161 GPa |
Shear Modulus GR132 GPa |
Bulk Modulus KR161 GPa |
Shear Modulus GVRH132 GPa |
Bulk Modulus KVRH161 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.18 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Fe_pv P |
Final Energy/Atom-6.8120 eV |
Corrected Energy-115.8046 eV
Uncorrected energy = -115.8046 eV
Corrected energy = -115.8046 eV
|
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)