Final Magnetic Moment1.828 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 / Atom-0.177 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.000 | 219.3 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.000 | 268.6 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.002 | 258.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.002 | 258.5 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.004 | 219.3 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.004 | 268.6 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.004 | 258.5 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.008 | 219.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.012 | 219.3 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.012 | 268.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.013 | 73.1 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.013 | 89.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.028 | 206.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.030 | 258.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.039 | 219.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.046 | 258.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.051 | 219.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.058 | 73.1 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.058 | 89.5 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.059 | 292.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.062 | 206.8 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.062 | 219.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.067 | 219.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.068 | 51.7 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.070 | 219.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.072 | 206.8 |
BN (mp-984) | <1 1 0> | <1 1 1> | 0.072 | 268.6 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.075 | 292.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.075 | 51.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.077 | 73.1 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.078 | 89.5 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.079 | 292.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.082 | 206.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.082 | 155.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.084 | 292.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.084 | 219.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.085 | 51.7 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.087 | 73.1 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.088 | 89.5 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.094 | 89.5 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.108 | 219.3 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.109 | 268.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.126 | 219.3 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.127 | 268.6 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.130 | 258.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.135 | 155.1 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.152 | 258.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.157 | 258.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.162 | 258.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.163 | 219.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
144 | 100 | 100 | 0 | 0 | 0 |
100 | 144 | 100 | 0 | 0 | 0 |
100 | 100 | 144 | 0 | 0 | 0 |
0 | 0 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 34 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.1 | -6.6 | -6.6 | 0 | 0 | 0 |
-6.6 | 16.1 | -6.6 | 0 | 0 | 0 |
-6.6 | -6.6 | 16.1 | 0 | 0 | 0 |
0 | 0 | 0 | 29.5 | 0 | 0 |
0 | 0 | 0 | 0 | 29.5 | 0 |
0 | 0 | 0 | 0 | 0 | 29.5 |
Shear Modulus GV29 GPa |
Bulk Modulus KV115 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR115 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH115 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
HfFe2 (mp-1077143) | 0.0000 | 0.000 | 2 |
MgIn2 (mp-1077016) | 0.0000 | 0.187 | 2 |
Cr2Co (mp-1077706) | 0.0000 | 0.288 | 2 |
HfV2 (mp-1043) | 0.0000 | 0.035 | 2 |
LaCo2 (mp-568769) | 0.0000 | 0.014 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Co |
Final Energy/Atom-7.0712 eV |
Corrected Energy-42.4270 eV
-42.4270 eV = -42.4270 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)