Final Magnetic Moment0.010 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.262 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.262 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. |
Density7.71 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%)
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> | 76.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 319.3 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 22.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 12.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 18.1 |
C (mp-66) | <1 1 1> | <1 1 1> | 22.1 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 54.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 88.5 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 54.2 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 66.4 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 162.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 54.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 66.4 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 217.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 76.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 229.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 63.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 154.8 |
Si (mp-149) | <1 1 1> | <1 1 1> | 154.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 191.6 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 114.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 63.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 63.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 76.6 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 229.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 54.2 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 306.5 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 144.5 |
Ge (mp-32) | <1 1 1> | <1 1 0> | 289.0 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 108.4 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 114.9 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 0> | 89.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 280.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 191.6 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 54.2 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 66.4 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 114.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 76.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 89.4 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 268.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 114.9 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 126.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 63.9 |
BN (mp-984) | <1 1 1> | <1 1 0> | 270.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 289.0 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 54.2 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 66.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 191.6 |
BN (mp-984) | <1 0 1> | <1 1 0> | 162.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 153.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
260 | 250 | 250 | 0 | 0 | 0 |
250 | 260 | 250 | 0 | 0 | 0 |
250 | 250 | 260 | 0 | 0 | 0 |
0 | 0 | 0 | 92 | 0 | 0 |
0 | 0 | 0 | 0 | 92 | 0 |
0 | 0 | 0 | 0 | 0 | 92 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
67.5 | -33.1 | -33.1 | 0 | 0 | 0 |
-33.1 | 67.5 | -33.1 | 0 | 0 | 0 |
-33.1 | -33.1 | 67.5 | 0 | 0 | 0 |
0 | 0 | 0 | 10.8 | 0 | 0 |
0 | 0 | 0 | 0 | 10.8 | 0 |
0 | 0 | 0 | 0 | 0 | 10.8 |
Shear Modulus GV57 GPa |
Bulk Modulus KV253 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR253 GPa |
Shear Modulus GVRH34 GPa |
Bulk Modulus KVRH253 GPa |
Elastic Anisotropy19.98 |
Poisson's Ratio0.43 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
Pd3Pb (mp-20849) | 0.0000 | 0.000 | 2 |
CrPd3 (mp-865786) | 0.0000 | 0.000 | 2 |
HfPd3 (mp-1007656) | 0.0000 | 0.014 | 2 |
HfRh3 (mp-1027) | 0.0000 | 0.000 | 2 |
ErAl3 (mp-2134) | 0.0000 | 0.000 | 2 |
Sr (mp-76) | 0.0000 | 0.006 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Ni (mp-1056486) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.001 | 1 |
Pd (mp-1056438) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Fe_pv |
Final Energy/Atom-9.0946 eV |
Corrected Energy-36.3786 eV
-36.3786 eV = -36.3786 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)