Final Magnetic Moment2.960 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 / Atom0.154 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.154 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. |
Density7.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo + Cr |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 1> | 224.4 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 226.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 32.4 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 45.8 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 56.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 72.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 103.1 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 126.2 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 224.4 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 182.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 16.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 22.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 217.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 72.9 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 170.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 103.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 72.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 126.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 16.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 105.3 |
Si (mp-149) | <1 1 0> | <1 1 0> | 126.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 22.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 105.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 182.4 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 217.6 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 283.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 64.8 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 202.5 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 229.1 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 283.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 64.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 126.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 40.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 202.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 45.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 72.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 16.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 234.9 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 103.1 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 45.8 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 286.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 234.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 274.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 126.0 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 140.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 224.4 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 91.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 34.4 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 263.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 64.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
293 | 169 | 169 | 0 | 0 | 0 |
169 | 293 | 169 | 0 | 0 | 0 |
169 | 169 | 293 | 0 | 0 | 0 |
0 | 0 | 0 | 150 | 0 | 0 |
0 | 0 | 0 | 0 | 150 | 0 |
0 | 0 | 0 | 0 | 0 | 150 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.9 | -2.2 | -2.2 | 0 | 0 | 0 |
-2.2 | 5.9 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 6.7 | 0 | 0 |
0 | 0 | 0 | 0 | 6.7 | 0 |
0 | 0 | 0 | 0 | 0 | 6.7 |
Shear Modulus GV115 GPa |
Bulk Modulus KV210 GPa |
Shear Modulus GR96 GPa |
Bulk Modulus KR210 GPa |
Shear Modulus GVRH105 GPa |
Bulk Modulus KVRH210 GPa |
Elastic Anisotropy1.00 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Be2ReCl (mp-631496) | 0.0000 | 1.862 | 3 |
GaAs2W (mp-631565) | 0.0000 | 0.891 | 3 |
HfGeB2 (mp-631549) | 0.0000 | 2.045 | 3 |
PrCdAu2 (mp-867176) | 0.0000 | 0.000 | 3 |
LiLa2Ru (mp-867905) | 0.0000 | 0.078 | 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 |
ZrPt (mp-11554) | 0.0000 | 0.174 | 2 |
NaH (mp-1009220) | 0.0000 | 0.157 | 2 |
LiTl (mp-934) | 0.0000 | 0.000 | 2 |
AlOs (mp-875) | 0.0000 | 0.021 | 2 |
TlI (mp-23197) | 0.0000 | 0.051 | 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: Cr_pv Co |
Final Energy/Atom-8.2271 eV |
Corrected Energy-16.4542 eV
-16.4542 eV = -16.4542 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)