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-1.084 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. |
Density13.90 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.001 | 297.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.004 | 297.0 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.005 | 168.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.010 | 252.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.011 | 168.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.017 | 297.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.023 | 252.0 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.024 | 237.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.039 | 252.0 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.044 | 297.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.046 | 59.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.048 | 84.0 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.053 | 59.4 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.055 | 84.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.055 | 252.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.081 | 237.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.085 | 297.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.090 | 297.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.091 | 118.8 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.095 | 168.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.097 | 178.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.121 | 297.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.137 | 297.0 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.162 | 297.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 0.166 | 252.0 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.171 | 252.0 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.188 | 297.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.207 | 252.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.209 | 237.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.224 | 102.9 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.241 | 237.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.251 | 297.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.281 | 252.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.313 | 84.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.360 | 297.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.399 | 297.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.421 | 252.0 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.428 | 252.0 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.438 | 252.0 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.468 | 168.0 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.469 | 59.4 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.486 | 252.0 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.489 | 168.0 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.491 | 84.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.508 | 297.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.529 | 178.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.552 | 237.6 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.610 | 168.0 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.646 | 59.4 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.646 | 252.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
236 | 126 | 126 | 0 | 0 | 0 |
126 | 236 | 126 | 0 | 0 | 0 |
126 | 126 | 236 | 0 | 0 | 0 |
0 | 0 | 0 | 89 | 0 | 0 |
0 | 0 | 0 | 0 | 89 | 0 |
0 | 0 | 0 | 0 | 0 | 89 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -2.4 | -2.4 | 0 | 0 | 0 |
-2.4 | 6.8 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 6.8 | 0 | 0 | 0 |
0 | 0 | 0 | 11.3 | 0 | 0 |
0 | 0 | 0 | 0 | 11.3 | 0 |
0 | 0 | 0 | 0 | 0 | 11.3 |
Shear Modulus GV75 GPa |
Bulk Modulus KV162 GPa |
Shear Modulus GR71 GPa |
Bulk Modulus KR162 GPa |
Shear Modulus GVRH73 GPa |
Bulk Modulus KVRH162 GPa |
Elastic Anisotropy0.28 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
PuIr2 (mp-2840) | 0.0000 | 0.158 | 2 |
EuAl2 (mp-20111) | 0.0000 | 0.000 | 2 |
ThIr2 (mp-1187) | 0.0000 | 0.000 | 2 |
LuIr2 (mp-1761) | 0.0000 | 0.000 | 2 |
UAl2 (mp-472) | 0.0000 | 0.087 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Pt |
Final Energy/Atom-7.2870 eV |
Corrected Energy-43.7221 eV
-43.7221 eV = -43.7221 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)