Final Magnetic Moment3.000 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-0.248 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density7.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo + AlCo + 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.000 | 130.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.000 | 163.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.000 | 169.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.001 | 32.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.001 | 46.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.002 | 260.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.007 | 65.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.008 | 32.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.009 | 46.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.011 | 163.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.015 | 195.6 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.031 | 32.6 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.034 | 46.1 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.035 | 56.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.040 | 138.3 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.041 | 322.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.041 | 293.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.042 | 225.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.057 | 184.4 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.059 | 225.8 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.060 | 260.8 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.063 | 225.8 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 0.069 | 260.8 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.069 | 322.7 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.069 | 184.4 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.072 | 225.8 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.088 | 228.2 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.091 | 46.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.093 | 260.8 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.093 | 282.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.102 | 225.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.104 | 46.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.106 | 32.6 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.107 | 184.4 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.110 | 169.4 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.111 | 225.8 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.112 | 169.4 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.113 | 184.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.117 | 46.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.121 | 56.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.123 | 46.1 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.134 | 184.4 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.138 | 225.8 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.140 | 338.8 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | 0.141 | 338.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.146 | 228.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.156 | 225.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.160 | 228.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.160 | 228.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.163 | 32.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
269 | 170 | 170 | 0 | 0 | 0 |
170 | 269 | 170 | 0 | 0 | 0 |
170 | 170 | 269 | 0 | 0 | 0 |
0 | 0 | 0 | 143 | 0 | 0 |
0 | 0 | 0 | 0 | 143 | 0 |
0 | 0 | 0 | 0 | 0 | 143 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.3 | -2.8 | -2.8 | 0 | 0 | 0 |
-2.8 | 7.3 | -2.8 | 0 | 0 | 0 |
-2.8 | -2.8 | 7.3 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Shear Modulus GV105 GPa |
Bulk Modulus KV203 GPa |
Shear Modulus GR81 GPa |
Bulk Modulus KR203 GPa |
Shear Modulus GVRH93 GPa |
Bulk Modulus KVRH203 GPa |
Elastic Anisotropy1.50 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnInPd2 (mp-31328) | 0.0000 | 0.000 | 3 |
Li2SbAu (mp-30404) | 0.0000 | 0.000 | 3 |
NbAlCo2 (mp-5149) | 0.0000 | 0.000 | 3 |
HfAlNi2 (mp-5748) | 0.0000 | 0.000 | 3 |
CdGeP2 (mp-16268) | 0.0000 | 0.596 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Rb3Bi (mp-23304) | 0.0000 | 0.028 | 2 |
Sr3In (mp-31349) | 0.0000 | 0.131 | 2 |
Fe3Ge (mp-20711) | 0.0000 | 0.000 | 2 |
LiGa (mp-1307) | 0.0000 | 0.000 | 2 |
NaTl (mp-1564) | 0.0000 | 0.000 | 2 |
Eu (mp-20071) | 0.0000 | 0.083 | 1 |
Ba (mp-122) | 0.0000 | 0.000 | 1 |
Ce (mp-10024) | 0.0000 | 0.228 | 1 |
Np (mp-10207) | 0.0000 | 0.447 | 1 |
Gd (mp-11421) | 0.0000 | 0.088 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Cr_pv Co |
Final Energy/Atom-7.1520 eV |
Corrected Energy-28.6078 eV
-28.6078 eV = -28.6078 eV (uncorrected energy)
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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)