Final Magnetic Moment0.125 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-0.793 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. |
Density9.85 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 MauguinFm3m [225] |
Hall-F 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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.000 | 278.9 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.000 | 147.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.002 | 241.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.003 | 34.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.003 | 49.3 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.017 | 181.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.023 | 209.2 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.025 | 278.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.028 | 278.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.039 | 313.7 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.041 | 60.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.041 | 174.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.042 | 34.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.043 | 174.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.045 | 49.3 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.048 | 241.5 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.058 | 147.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.060 | 60.4 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.060 | 313.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.063 | 174.3 |
GaTe (mp-542812) | <1 0 0> | <1 1 1> | 0.067 | 181.1 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.072 | 295.8 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.081 | 345.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.081 | 278.9 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.081 | 174.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.084 | 174.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.095 | 313.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.098 | 174.3 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.109 | 209.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.112 | 174.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.113 | 313.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.129 | 139.4 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.133 | 246.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.139 | 246.5 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.140 | 246.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 0.153 | 345.1 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.154 | 244.0 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.168 | 313.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.174 | 313.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.187 | 147.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.190 | 181.1 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.195 | 348.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.198 | 295.8 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.199 | 197.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.216 | 313.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.219 | 313.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.221 | 60.4 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.228 | 348.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.230 | 246.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.238 | 278.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
283 | 155 | 155 | 0 | 0 | 0 |
155 | 283 | 155 | 0 | 0 | 0 |
155 | 155 | 283 | 0 | 0 | 0 |
0 | 0 | 0 | 122 | 0 | 0 |
0 | 0 | 0 | 0 | 122 | 0 |
0 | 0 | 0 | 0 | 0 | 122 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.7 | -2 | -2 | 0 | 0 | 0 |
-2 | 5.7 | -2 | 0 | 0 | 0 |
-2 | -2 | 5.7 | 0 | 0 | 0 |
0 | 0 | 0 | 8.2 | 0 | 0 |
0 | 0 | 0 | 0 | 8.2 | 0 |
0 | 0 | 0 | 0 | 0 | 8.2 |
Shear Modulus GV99 GPa |
Bulk Modulus KV198 GPa |
Shear Modulus GR90 GPa |
Bulk Modulus KR198 GPa |
Shear Modulus GVRH94 GPa |
Bulk Modulus KVRH198 GPa |
Elastic Anisotropy0.51 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Dy2NiRu (mp-864917) | 0.0000 | 0.000 | 3 |
TiMnCo2 (mp-865537) | 0.0000 | 0.000 | 3 |
TiBeCo2 (mp-866152) | 0.0000 | 0.000 | 3 |
ScInIr2 (mp-867187) | 0.0000 | 0.000 | 3 |
TaCuRh2 (mp-867771) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Nb3Ru (mp-977434) | 0.0000 | 0.000 | 2 |
NdAu3 (mp-975073) | 0.0000 | 0.043 | 2 |
LiCu3 (mp-974058) | 0.0000 | 0.017 | 2 |
VFe3 (mp-866134) | 0.0000 | 0.000 | 2 |
Li3Cd (mp-867343) | 0.0000 | 0.000 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Co Ir |
Final Energy/Atom-6.6523 eV |
Corrected Energy-26.6091 eV
-26.6091 eV = -26.6091 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)