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-1.097 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. |
Density15.93 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*
|
SubclassificationESFD†
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Crossing TypePoint
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 102.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 297.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 252.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 237.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 59.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 84.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 297.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 252.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 297.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 168.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 297.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 297.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 168.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 297.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 297.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 59.4 |
BN (mp-984) | <1 1 0> | <1 1 0> | 168.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 237.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 178.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 178.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 252.1 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 252.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 297.1 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 297.1 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 237.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 297.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 237.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 178.2 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 252.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 118.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 168.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 252.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 297.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 59.4 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 84.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 178.2 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 252.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 297.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 84.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 178.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 59.4 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 297.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | 59.4 |
Si (mp-149) | <1 1 0> | <1 1 0> | 84.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 168.0 |
C (mp-48) | <0 0 1> | <1 0 0> | 297.1 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 0> | 252.1 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 297.1 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 84.0 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 178.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
228 | 122 | 122 | 0 | 0 | 0 |
122 | 228 | 122 | 0 | 0 | 0 |
122 | 122 | 228 | 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) |
|||||
---|---|---|---|---|---|
7 | -2.4 | -2.4 | 0 | 0 | 0 |
-2.4 | 7 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 7 | 0 | 0 | 0 |
0 | 0 | 0 | 11.2 | 0 | 0 |
0 | 0 | 0 | 0 | 11.2 | 0 |
0 | 0 | 0 | 0 | 0 | 11.2 |
Shear Modulus GV75 GPa |
Bulk Modulus KV157 GPa |
Shear Modulus GR70 GPa |
Bulk Modulus KR157 GPa |
Shear Modulus GVRH72 GPa |
Bulk Modulus KVRH157 GPa |
Elastic Anisotropy0.33 |
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 |
NpOs2 (mp-11535) | 0.0000 | 0.197 | 2 |
AlFe2 (mp-31184) | 0.0000 | 0.140 | 2 |
PrMg2 (mp-30775) | 0.0000 | 0.000 | 2 |
SrRh2 (mp-1328) | 0.0000 | 0.000 | 2 |
ErFe2 (mp-474) | 0.0000 | 0.146 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Pt |
Final Energy/Atom-6.6893 eV |
Corrected Energy-40.1358 eV
-40.1358 eV = -40.1358 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)