Final Magnetic Moment0.863 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-0.947 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. |
Density17.26 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 170.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 219.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 121.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 219.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 194.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 155.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 267.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 208.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 34.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 48.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 172.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 155.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 219.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 208.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 119.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 267.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 170.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 316.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 275.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 89.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 219.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 361.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 219.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 86.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 219.2 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 208.8 |
BN (mp-984) | <0 0 1> | <1 1 0> | 194.8 |
BN (mp-984) | <1 0 1> | <1 1 1> | 208.8 |
BN (mp-984) | <1 1 0> | <1 1 1> | 268.4 |
BN (mp-984) | <1 1 1> | <1 1 0> | 243.5 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 258.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 120.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 1 0> | 121.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 241.1 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 258.3 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 267.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 17.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 24.4 |
Al (mp-134) | <1 1 1> | <1 1 1> | 29.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 219.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 268.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 206.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 361.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 137.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 357.9 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 327.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 86.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 194.8 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 97.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 73.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
233 | 125 | 125 | 0 | 0 | 0 |
125 | 233 | 125 | 0 | 0 | 0 |
125 | 125 | 233 | 0 | 0 | 0 |
0 | 0 | 0 | 80 | 0 | 0 |
0 | 0 | 0 | 0 | 80 | 0 |
0 | 0 | 0 | 0 | 0 | 80 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.9 | -2.4 | -2.4 | 0 | 0 | 0 |
-2.4 | 6.9 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 6.9 | 0 | 0 | 0 |
0 | 0 | 0 | 12.4 | 0 | 0 |
0 | 0 | 0 | 0 | 12.4 | 0 |
0 | 0 | 0 | 0 | 0 | 12.4 |
Shear Modulus GV70 GPa |
Bulk Modulus KV161 GPa |
Shear Modulus GR67 GPa |
Bulk Modulus KR161 GPa |
Shear Modulus GVRH68 GPa |
Bulk Modulus KVRH161 GPa |
Elastic Anisotropy0.20 |
Poisson's Ratio0.31 |
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 |
CePd3 (mp-906843) | 0.0000 | 0.000 | 2 |
Mg7Nb (mp-1079163) | 0.0000 | 0.132 | 2 |
La3Al (mp-10889) | 0.0000 | 0.025 | 2 |
CeSn3 (mp-1911) | 0.0000 | 0.000 | 2 |
CrCo3 (mp-1008346) | 0.0000 | 0.063 | 2 |
Sn (mp-1022725) | 0.0000 | 0.037 | 1 |
Sr (mp-76) | 0.0000 | 0.006 | 1 |
Ni (mp-1056486) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.001 | 1 |
Pd (mp-1056438) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd Pt |
Final Energy/Atom-9.0150 eV |
Corrected Energy-36.0598 eV
-36.0598 eV = -36.0598 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)