Final Magnetic Moment2.000 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-0.315 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. |
Density8.31 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
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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] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 298.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 46.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 57.4 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 33.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 229.5 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 46.8 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 57.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 281.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 165.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 187.4 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 229.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 229.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 33.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 46.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 57.4 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 231.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 187.4 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 229.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 93.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 231.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 33.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 46.8 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 140.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 66.2 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 93.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 165.6 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 265.0 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 231.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 231.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 140.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 140.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 229.5 |
C (mp-48) | <0 0 1> | <1 1 0> | 281.0 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 172.1 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 331.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 93.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 265.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 165.6 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 57.4 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 165.6 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 57.4 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 66.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 198.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 265.0 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 229.5 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 231.9 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 327.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 46.8 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 281.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
261 | 166 | 166 | 0 | 0 | 0 |
166 | 261 | 166 | 0 | 0 | 0 |
166 | 166 | 261 | 0 | 0 | 0 |
0 | 0 | 0 | 124 | 0 | 0 |
0 | 0 | 0 | 0 | 124 | 0 |
0 | 0 | 0 | 0 | 0 | 124 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.6 | -2.9 | -2.9 | 0 | 0 | 0 |
-2.9 | 7.6 | -2.9 | 0 | 0 | 0 |
-2.9 | -2.9 | 7.6 | 0 | 0 | 0 |
0 | 0 | 0 | 8.1 | 0 | 0 |
0 | 0 | 0 | 0 | 8.1 | 0 |
0 | 0 | 0 | 0 | 0 | 8.1 |
Shear Modulus GV93 GPa |
Bulk Modulus KV198 GPa |
Shear Modulus GR75 GPa |
Bulk Modulus KR198 GPa |
Shear Modulus GVRH84 GPa |
Bulk Modulus KVRH198 GPa |
Elastic Anisotropy1.18 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoTmZn2 (mp-983126) | 0.0000 | 0.000 | 3 |
Pm2PtAu (mp-982772) | 0.0000 | 0.000 | 3 |
Nd2IrAu (mp-973606) | 0.0000 | 0.063 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.007 | 3 |
YTmAl2 (mp-980662) | 0.0000 | 0.016 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.228 | 2 |
PrIn (mp-20023) | 0.0000 | 0.000 | 2 |
ReC (mp-1009731) | 0.0000 | 1.115 | 2 |
ScCu (mp-1169) | 0.0000 | 0.000 | 2 |
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 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Ga_d Co |
Final Energy/Atom-6.8968 eV |
Corrected Energy-27.5871 eV
Uncorrected energy = -27.5871 eV
Corrected energy = -27.5871 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)