Final Magnetic Moment11.998 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-0.404 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. |
Density13.71 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 286.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 297.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 242.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 171.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 57.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 80.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 286.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 161.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 171.7 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 297.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 242.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 286.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 161.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 242.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 297.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 242.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 171.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 161.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 286.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 286.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 286.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 198.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 161.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 229.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 242.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 297.4 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 99.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 161.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 229.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 171.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 286.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 57.2 |
BN (mp-984) | <1 1 0> | <1 1 0> | 161.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 286.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 297.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 171.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 242.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 229.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 242.8 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 297.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 286.2 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 99.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 229.0 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 229.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 286.2 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 297.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 286.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 286.2 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 286.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 286.2 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoLuAg2 (mp-973283) | 0.0001 | 0.000 | 3 |
VFe2Sn (mp-636359) | 0.0001 | 0.104 | 3 |
CaCeMg2 (mp-862907) | 0.0001 | 0.086 | 3 |
PaGaCu2 (mp-861971) | 0.0001 | 0.000 | 3 |
LiGdHg2 (mp-867969) | 0.0001 | 0.004 | 3 |
LiMgSnPd (mp-7555) | 0.0001 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0001 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0001 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0001 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0001 | 0.000 | 4 |
MnS (mp-850100) | 0.0001 | 0.434 | 2 |
Mg3Pa (mp-978291) | 0.0001 | 0.352 | 2 |
MgRe3 (mp-977283) | 0.0001 | 0.269 | 2 |
GdAu (mp-635426) | 0.0001 | 0.000 | 2 |
Li3Ca (mp-975929) | 0.0001 | 0.057 | 2 |
Br (mp-673171) | 0.0001 | 0.630 | 1 |
Ti (mp-73) | 0.0001 | 0.112 | 1 |
I (mp-684663) | 0.0001 | 0.446 | 1 |
Cr (mp-90) | 0.0001 | 0.000 | 1 |
Bi (mp-568610) | 0.0001 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu Bi Au |
Final Energy/Atom-9.3288 eV |
Corrected Energy-37.3152 eV
-37.3152 eV = -37.3152 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)