Final Magnetic Moment2.553 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-0.062 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. |
Density10.76 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 1> | 262.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 252.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 214.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 252.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 142.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 285.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 202.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 214.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 262.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 87.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 214.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 202.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 285.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 252.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 214.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 262.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 252.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 252.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 202.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 214.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 285.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 71.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 87.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 285.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 142.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 252.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 151.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 142.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 214.4 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 214.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 202.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 214.4 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 87.5 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 87.5 |
BN (mp-984) | <0 0 1> | <1 1 1> | 87.5 |
BN (mp-984) | <1 1 0> | <1 1 1> | 262.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 50.5 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 252.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 71.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 151.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 151.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 252.6 |
Al (mp-134) | <1 1 1> | <1 0 0> | 252.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 252.6 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 285.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 285.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 214.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 202.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 71.5 |
C (mp-66) | <1 1 1> | <1 1 1> | 87.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
109 | 74 | 74 | -2 | -2 | 2 |
74 | 109 | 74 | -2 | -2 | 2 |
74 | 74 | 109 | -2 | -2 | 2 |
-2 | -2 | -2 | 25 | 0 | 0 |
-2 | -2 | -2 | 0 | 25 | 0 |
2 | 2 | 2 | 0 | 0 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.9 | -8 | -8 | 0.2 | 0.3 | -0.4 |
-8 | 19.9 | -8 | 0.2 | 0.2 | -0.3 |
-8 | -8 | 20 | 0.5 | 0.4 | -0.2 |
0.2 | 0.2 | 0.5 | 39.4 | 0.1 | -0.1 |
0.3 | 0.2 | 0.4 | 0.1 | 39.4 | -0.1 |
-0.4 | -0.3 | -0.2 | -0.1 | -0.1 | 39.4 |
Shear Modulus GV22 GPa |
Bulk Modulus KV86 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR85 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH85 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.38 |
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 |
EuPd2 (mp-1854) | 0.0000 | 0.000 | 2 |
SmAl2 (mp-2358) | 0.0000 | 0.000 | 2 |
CeAl2 (mp-2088) | 0.0000 | 0.000 | 2 |
YIr2 (mp-2762) | 0.0000 | 0.000 | 2 |
LuFe2 (mp-2463) | 0.0000 | 0.000 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Co |
Final Energy/Atom-5.3138 eV |
Corrected Energy-31.8831 eV
-31.8831 eV = -31.8831 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)