Final Magnetic Moment3.187 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 / Atom0.050 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density8.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe + 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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 63.5 |
C (mp-48) | <1 0 0> | <1 1 1> | 154.0 |
C (mp-48) | <1 0 1> | <1 1 0> | 161.7 |
C (mp-48) | <1 1 0> | <1 1 0> | 197.6 |
C (mp-48) | <1 1 1> | <1 1 0> | 269.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 343.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 292.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 165.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 107.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 190.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 53.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 114.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 63.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 127.0 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 154.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 63.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 143.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 287.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 165.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 53.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 66.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 241.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 323.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 154.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 197.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 127.0 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 269.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 66.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 63.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 143.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 287.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 71.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 88.0 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 143.7 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 304.9 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 107.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 89.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 323.3 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 287.4 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 286.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 88.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 53.9 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 22.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 22.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 197.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 165.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 286.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 63.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 71.9 |
Al (mp-134) | <1 1 1> | <1 1 1> | 88.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
185 | 83 | 83 | 0 | 0 | 0 |
83 | 185 | 83 | 0 | 0 | 0 |
83 | 83 | 185 | 0 | 0 | 0 |
0 | 0 | 0 | 141 | 0 | 0 |
0 | 0 | 0 | 0 | 141 | 0 |
0 | 0 | 0 | 0 | 0 | 141 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.5 | -2.3 | -2.3 | 0 | 0 | 0 |
-2.3 | 7.5 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 7.5 | 0 | 0 | 0 |
0 | 0 | 0 | 7.1 | 0 | 0 |
0 | 0 | 0 | 0 | 7.1 | 0 |
0 | 0 | 0 | 0 | 0 | 7.1 |
Shear Modulus GV105 GPa |
Bulk Modulus KV117 GPa |
Shear Modulus GR82 GPa |
Bulk Modulus KR117 GPa |
Shear Modulus GVRH94 GPa |
Bulk Modulus KVRH117 GPa |
Elastic Anisotropy1.37 |
Poisson's Ratio0.18 |
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 |
YbDy3 (mp-980063) | 0.0000 | 0.113 | 2 |
YbPt3 (mp-300) | 0.0000 | 0.033 | 2 |
Ca3Pb (mp-30479) | 0.0000 | 0.042 | 2 |
Y3Mg (mp-1094769) | 0.0000 | 0.080 | 2 |
Ce3Mg (mp-1094904) | 0.0000 | 0.103 | 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 Fe_pv |
Final Energy/Atom-8.7158 eV |
Corrected Energy-34.8631 eV
-34.8631 eV = -34.8631 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)