Final Magnetic Moment0.001 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-0.908 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. |
Density6.87 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 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.000 | 22.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.000 | 46.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.000 | 57.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.002 | 44.1 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.002 | 62.3 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.002 | 76.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.004 | 46.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.004 | 57.2 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.004 | 154.2 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.006 | 209.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.006 | 44.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.006 | 62.3 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.006 | 76.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.008 | 76.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.010 | 55.1 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.017 | 46.7 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.017 | 57.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.018 | 280.5 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.020 | 133.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.020 | 231.4 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.024 | 275.4 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.025 | 76.3 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.027 | 358.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.030 | 143.2 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.031 | 248.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.033 | 55.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.036 | 99.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.037 | 140.2 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.041 | 77.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.041 | 77.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.048 | 140.2 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.050 | 140.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.054 | 264.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.054 | 124.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.058 | 143.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.058 | 171.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.059 | 46.7 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.060 | 248.1 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.061 | 88.1 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.062 | 249.3 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.066 | 264.9 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.072 | 93.5 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.080 | 88.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.085 | 296.0 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.090 | 109.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 0.091 | 233.7 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.098 | 99.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.113 | 171.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.117 | 46.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.117 | 44.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
156 | 93 | 93 | 0 | 0 | 0 |
93 | 156 | 93 | 0 | 0 | 0 |
93 | 93 | 156 | 0 | 0 | 0 |
0 | 0 | 0 | 44 | 0 | 0 |
0 | 0 | 0 | 0 | 44 | 0 |
0 | 0 | 0 | 0 | 0 | 44 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.5 | -4.3 | -4.3 | 0 | 0 | 0 |
-4.3 | 11.5 | -4.3 | 0 | 0 | 0 |
-4.3 | -4.3 | 11.5 | 0 | 0 | 0 |
0 | 0 | 0 | 22.9 | 0 | 0 |
0 | 0 | 0 | 0 | 22.9 | 0 |
0 | 0 | 0 | 0 | 0 | 22.9 |
Shear Modulus GV39 GPa |
Bulk Modulus KV114 GPa |
Shear Modulus GR38 GPa |
Bulk Modulus KR114 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH114 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sm2AgRh (mp-972530) | 0.0000 | 0.021 | 3 |
Na2TiAu (mp-631554) | 0.0000 | 0.825 | 3 |
KFeTc2 (mp-631396) | 0.0000 | 1.417 | 3 |
Sc2OsPt (mp-862364) | 0.0000 | 0.000 | 3 |
PmSbAu2 (mp-862953) | 0.0000 | 0.000 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.007 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.163 | 4 |
K3W (mp-973446) | 0.0000 | 1.504 | 2 |
LaHg (mp-734) | 0.0000 | 0.000 | 2 |
BaZn (mp-902) | 0.0000 | 0.002 | 2 |
InRh (mp-899) | 0.0000 | 0.000 | 2 |
BeCo (mp-2773) | 0.0000 | 0.000 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Pd |
Final Energy/Atom-6.6639 eV |
Corrected Energy-13.3279 eV
-13.3279 eV = -13.3279 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)