Final Magnetic Moment0.429 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.238 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.191 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. |
Density10.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3Pt |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
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) | <1 0 0> | <1 1 0> | 145.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 127.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 25.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 76.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 124.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 104.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 220.6 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 25.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 145.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 83.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 29.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 41.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 249.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 132.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 178.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 191.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 187.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 44.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 145.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 166.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 208.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 220.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 83.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 331.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 83.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 166.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 323.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 145.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 166.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 62.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 305.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 104.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 220.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 132.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 279.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 187.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 73.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 166.4 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 332.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 187.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 132.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 132.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 178.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 187.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 220.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 101.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 228.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 228.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 249.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 132.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
93 | 187 | 187 | 0 | 0 | 0 |
187 | 93 | 187 | 0 | 0 | 0 |
187 | 187 | 93 | 0 | 0 | 0 |
0 | 0 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | 31 | 0 |
0 | 0 | 0 | 0 | 0 | 31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-6.4 | 4.3 | 4.3 | 0 | 0 | 0 |
4.3 | -6.4 | 4.3 | 0 | 0 | 0 |
4.3 | 4.3 | -6.4 | 0 | 0 | 0 |
0 | 0 | 0 | 31.8 | 0 | 0 |
0 | 0 | 0 | 0 | 31.8 | 0 |
0 | 0 | 0 | 0 | 0 | 31.8 |
Shear Modulus GV0 GPa |
Bulk Modulus KV156 GPa |
Shear Modulus GR95 GPa |
Bulk Modulus KR156 GPa |
Shear Modulus GVRH48 GPa |
Bulk Modulus KVRH156 GPa |
Elastic Anisotropy-4.99 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
NdHo3 (mp-978094) | 0.0000 | 0.024 | 2 |
NpMn3 (mp-977212) | 0.0000 | 0.231 | 2 |
Ag3Rh (mp-985297) | 0.0000 | 0.215 | 2 |
K3Ag (mp-976592) | 0.0000 | 0.115 | 2 |
Sm3Dy (mp-972502) | 0.0000 | 0.011 | 2 |
P (mp-674158) | 0.0000 | 3.518 | 1 |
Xe (mp-611517) | 0.0000 | 0.006 | 1 |
Eu (mp-623532) | 0.0000 | 0.035 | 1 |
He (mp-614456) | 0.0000 | 0.008 | 1 |
Au (mp-81) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Pt |
Final Energy/Atom-8.5673 eV |
Corrected Energy-34.2691 eV
-34.2691 eV = -34.2691 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)