Final Magnetic Moment0.908 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 / Atom0.719 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.719 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. |
Density2.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSc |
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 |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 26.5 |
C (mp-48) | <1 0 0> | <1 1 0> | 174.7 |
C (mp-48) | <1 0 1> | <1 0 0> | 202.9 |
C (mp-48) | <1 1 0> | <1 1 0> | 99.8 |
C (mp-48) | <1 1 1> | <1 0 0> | 97.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 107.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 237.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 61.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 112.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 87.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 112.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 114.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 194.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 137.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 152.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 290.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 274.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 158.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 137.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 107.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 35.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 49.9 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 61.1 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 112.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 212.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 199.6 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 158.8 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 211.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 44.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 112.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 49.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 97.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 211.8 |
BN (mp-984) | <1 1 0> | <1 0 0> | 229.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 308.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 15.3 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 1 1> | 122.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 61.1 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 262.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 137.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 112.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 132.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 212.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 229.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 44.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 237.1 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 212.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 107.0 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 187.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 185.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
103 | 25 | 25 | 0 | 0 | 0 |
25 | 103 | 25 | 0 | 0 | 0 |
25 | 25 | 103 | 0 | 0 | 0 |
0 | 0 | 0 | -26 | 0 | 0 |
0 | 0 | 0 | 0 | -26 | 0 |
0 | 0 | 0 | 0 | 0 | -26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.8 | -2.1 | -2.1 | 0 | 0 | 0 |
-2.1 | 10.8 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 10.8 | 0 | 0 | 0 |
0 | 0 | 0 | -38.5 | 0 | 0 |
0 | 0 | 0 | 0 | -38.5 | 0 |
0 | 0 | 0 | 0 | 0 | -38.5 |
Shear Modulus GV-0 GPa |
Bulk Modulus KV51 GPa |
Shear Modulus GR-78 GPa |
Bulk Modulus KR51 GPa |
Shear Modulus GVRH-39 GPa |
Bulk Modulus KVRH51 GPa |
Elastic Anisotropy-4.99 |
Poisson's Ratio1.02 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
TiH (mp-1060435) | 0.0000 | 0.044 | 2 |
USe (mp-911057) | 0.0000 | 0.146 | 2 |
TcC (mp-1009876) | 0.0000 | 0.650 | 2 |
TcC (mp-1009837) | 0.0000 | 0.650 | 2 |
MgCd (mp-1039157) | 0.0000 | 0.249 | 2 |
As (mp-10) | 0.0000 | 0.126 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Na (mp-1093989) | 0.0000 | 1.074 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv |
Final Energy/Atom-5.6130 eV |
Corrected Energy-5.6130 eV
Uncorrected energy = -5.6130 eV
Corrected energy = -5.6130 eV
|
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)