Final Magnetic Moment36.657 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-0.068 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. |
Density8.21 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 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.
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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 | MCIA† [Å2] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 292.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 32.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 45.9 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 32.5 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 45.9 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 56.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 129.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 292.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 162.4 |
BN (mp-984) | <0 0 1> | <1 1 1> | 168.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 32.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 45.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 183.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 225.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 259.9 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 225.1 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 225.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 65.0 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 321.6 |
C (mp-48) | <1 0 1> | <1 0 0> | 259.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 162.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 194.9 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 168.8 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 168.8 |
Al (mp-134) | <1 1 1> | <1 0 0> | 227.4 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 321.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 225.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 225.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 137.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 45.9 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 183.8 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 259.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 227.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 45.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 337.6 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 281.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 259.9 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | 337.6 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 292.4 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 227.4 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 168.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 65.0 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 321.6 |
C (mp-48) | <0 0 1> | <1 1 0> | 183.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 292.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 32.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 275.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 225.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.5 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 162.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
274 | 148 | 148 | 0 | 0 | 0 |
148 | 274 | 148 | 0 | 0 | 0 |
148 | 148 | 274 | 0 | 0 | 0 |
0 | 0 | 0 | 130 | 0 | 0 |
0 | 0 | 0 | 0 | 130 | 0 |
0 | 0 | 0 | 0 | 0 | 130 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.9 | -2.1 | -2.1 | 0 | 0 | 0 |
-2.1 | 5.9 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 7.7 | 0 | 0 |
0 | 0 | 0 | 0 | 7.7 | 0 |
0 | 0 | 0 | 0 | 0 | 7.7 |
Shear Modulus GV103 GPa |
Bulk Modulus KV190 GPa |
Shear Modulus GR91 GPa |
Bulk Modulus KR190 GPa |
Shear Modulus GVRH97 GPa |
Bulk Modulus KVRH190 GPa |
Elastic Anisotropy0.65 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ErZnRh2 (mp-977538) | 0.0000 | 0.000 | 3 |
Lu2GaCu (mp-973996) | 0.0000 | 0.002 | 3 |
Hf2MnIr (mp-865138) | 0.0000 | 0.000 | 3 |
ErNbOs2 (mp-866026) | 0.0000 | 0.000 | 3 |
CeTlAu2 (mp-867361) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
FeAu3 (mp-973557) | 0.0000 | 0.154 | 2 |
TmTa3 (mp-981251) | 0.0000 | 0.346 | 2 |
Yb3Tc (mp-979954) | 0.0000 | 0.416 | 2 |
Pa3Tc (mp-973853) | 0.0000 | 0.127 | 2 |
EuCd3 (mp-864634) | 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 | 0.469 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.136 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Co |
Final Energy/Atom-7.9420 eV |
Corrected Energy-127.0727 eV
-127.0727 eV = -127.0727 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)