Final Magnetic Moment0.793 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-0.399 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. |
Density6.71 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*
|
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.000 | 61.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.000 | 35.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.000 | 50.2 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.000 | 61.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.000 | 138.0 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 0.002 | 261.1 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.004 | 107.5 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.004 | 107.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.004 | 15.4 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.006 | 107.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.006 | 257.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.008 | 79.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.008 | 138.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.009 | 150.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.009 | 184.3 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.011 | 138.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.013 | 97.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.014 | 61.4 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.015 | 61.4 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.020 | 107.5 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.020 | 186.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.030 | 44.3 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.035 | 133.0 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.036 | 310.4 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 0.038 | 328.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.039 | 230.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.046 | 44.3 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.046 | 213.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.059 | 115.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.062 | 44.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.070 | 15.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.071 | 50.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.071 | 71.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 1> | 0.080 | 307.2 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.086 | 112.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.089 | 79.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.089 | 112.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.090 | 186.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.103 | 213.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.104 | 257.2 |
Ga2O3 (mp-886) | <1 1 1> | <1 0 0> | 0.110 | 168.5 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.115 | 337.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.116 | 195.1 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.116 | 199.7 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 0.116 | 230.4 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.123 | 200.7 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.132 | 46.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.132 | 275.9 |
LaF3 (mp-905) | <1 1 0> | <1 1 1> | 0.134 | 92.2 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.138 | 200.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
244 | 123 | 123 | 0 | 0 | 0 |
123 | 244 | 123 | 0 | 0 | 0 |
123 | 123 | 244 | 0 | 0 | 0 |
0 | 0 | 0 | 62 | 0 | 0 |
0 | 0 | 0 | 0 | 62 | 0 |
0 | 0 | 0 | 0 | 0 | 62 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.2 | -2.1 | -2.1 | 0 | 0 | 0 |
-2.1 | 6.2 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 6.2 | 0 | 0 | 0 |
0 | 0 | 0 | 16.2 | 0 | 0 |
0 | 0 | 0 | 0 | 16.2 | 0 |
0 | 0 | 0 | 0 | 0 | 16.2 |
Shear Modulus GV61 GPa |
Bulk Modulus KV163 GPa |
Shear Modulus GR61 GPa |
Bulk Modulus KR163 GPa |
Shear Modulus GVRH61 GPa |
Bulk Modulus KVRH163 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.33 |
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: Ti_pv Co |
Final Energy/Atom-7.9003 eV |
Corrected Energy-15.8006 eV
-15.8006 eV = -15.8006 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)