Final Magnetic Moment0.362 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom0.063 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density9.00 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%)
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 | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 73.0 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 154.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 60.8 |
C (mp-48) | <0 0 1> | <1 1 1> | 21.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 109.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 84.3 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 137.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 158.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 274.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 189.3 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 103.3 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 158.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 219.0 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 60.8 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 219.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 189.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 68.8 |
Al (mp-134) | <1 1 1> | <1 1 1> | 84.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 109.5 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 327.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 60.8 |
C (mp-48) | <1 0 0> | <1 1 0> | 154.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 51.6 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 210.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 189.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 109.5 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 327.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 154.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 63.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 73.0 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 223.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 12.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 17.2 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 21.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 109.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 154.9 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 304.2 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 309.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 223.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 292.6 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 51.6 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 63.2 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 189.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 206.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 309.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 97.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 182.5 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 60.8 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 304.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
397 | 189 | 189 | 0 | 0 | 0 |
189 | 397 | 189 | 0 | 0 | 0 |
189 | 189 | 397 | 0 | 0 | 0 |
0 | 0 | 0 | 191 | 0 | 0 |
0 | 0 | 0 | 0 | 191 | 0 |
0 | 0 | 0 | 0 | 0 | 191 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.6 | -1.2 | -1.2 | 0 | 0 | 0 |
-1.2 | 3.6 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 3.6 | 0 | 0 | 0 |
0 | 0 | 0 | 5.2 | 0 | 0 |
0 | 0 | 0 | 0 | 5.2 | 0 |
0 | 0 | 0 | 0 | 0 | 5.2 |
Shear Modulus GV156 GPa |
Bulk Modulus KV259 GPa |
Shear Modulus GR143 GPa |
Bulk Modulus KR259 GPa |
Shear Modulus GVRH150 GPa |
Bulk Modulus KVRH259 GPa |
Elastic Anisotropy0.46 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
GdIr3 (mp-510400) | 0.0000 | 0.000 | 2 |
NpPd3 (mp-2375) | 0.0000 | 0.267 | 2 |
C3N (mp-1014316) | 0.0000 | 4.397 | 2 |
GaC3 (mp-1064861) | 0.0000 | 3.222 | 2 |
MgZn3 (mp-1094867) | 0.0000 | 0.048 | 2 |
Na (mp-974558) | 0.0000 | 0.003 | 1 |
Br (mp-998870) | 0.0000 | 0.666 | 1 |
Mn (mp-8634) | 0.0000 | 0.083 | 1 |
Pb (mp-20483) | 0.0000 | 0.000 | 1 |
Cu (mp-30) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Co |
Final Energy/Atom-7.6816 eV |
Corrected Energy-30.7262 eV
-30.7262 eV = -30.7262 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)