Final Magnetic Moment0.838 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-0.048 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density12.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo3W |
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.
Apply Gaussian smoothing:
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> | 77.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 324.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 73.4 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 89.9 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 157.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 64.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 64.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 55.1 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 67.4 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 157.3 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 67.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 67.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 64.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 73.4 |
Au (mp-81) | <1 1 1> | <1 1 1> | 89.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 207.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 272.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 201.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 51.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 55.1 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 67.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 128.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 116.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 13.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 18.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 324.4 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 22.5 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 293.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 55.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 194.7 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 67.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 292.2 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 165.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 324.4 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 0> | 90.8 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 194.7 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 330.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 64.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 51.9 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 201.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 55.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 64.9 |
Si (mp-149) | <1 1 1> | <1 1 1> | 157.3 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 233.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 157.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 55.1 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 324.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 55.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 67.4 |
SiC (mp-11714) | <1 1 0> | <1 1 1> | 269.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
409 | 203 | 203 | 0 | 0 | 0 |
203 | 409 | 203 | 0 | 0 | 0 |
203 | 203 | 409 | 0 | 0 | 0 |
0 | 0 | 0 | 191 | 0 | 0 |
0 | 0 | 0 | 0 | 191 | 0 |
0 | 0 | 0 | 0 | 0 | 191 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.6 | -1.2 | -1.2 | 0 | 0 | 0 |
-1.2 | 3.6 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 3.6 | 0 | 0 | 0 |
0 | 0 | 0 | 5.2 | 0 | 0 |
0 | 0 | 0 | 0 | 5.2 | 0 |
0 | 0 | 0 | 0 | 0 | 5.2 |
Shear Modulus GV155 GPa |
Bulk Modulus KV272 GPa |
Shear Modulus GR142 GPa |
Bulk Modulus KR272 GPa |
Shear Modulus GVRH149 GPa |
Bulk Modulus KVRH272 GPa |
Elastic Anisotropy0.47 |
Poisson's Ratio0.27 |
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 |
ZnGe3 (mp-971753) | 0.0000 | 0.269 | 2 |
USn3 (mp-20336) | 0.0000 | 0.000 | 2 |
Cu3N (mp-13480) | 0.0000 | 0.796 | 2 |
Cd3In (mp-12661) | 0.0000 | 0.022 | 2 |
Pr3In (mp-19764) | 0.0000 | 0.000 | 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: Co W_pv |
Final Energy/Atom-8.6185 eV |
Corrected Energy-34.4740 eV
-34.4740 eV = -34.4740 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)