Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.889 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. |
Density11.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.091 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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 241.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 284.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 284.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 161.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 284.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 296.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 170.9 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 296.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 241.7 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 296.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 170.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 296.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 284.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 341.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 284.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 227.9 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 296.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 161.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 241.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 170.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 161.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 227.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 284.9 |
BN (mp-984) | <1 1 0> | <1 0 0> | 227.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 284.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 296.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 197.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 161.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 241.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 98.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 284.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 170.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 241.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 161.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 170.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 57.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 296.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 284.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 241.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 227.9 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 296.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 284.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 284.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 284.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 161.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 227.9 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 227.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 284.9 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 284.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 341.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
91 | 20 | 20 | 0 | 0 | 0 |
20 | 91 | 20 | 0 | 0 | 0 |
20 | 20 | 91 | 0 | 0 | 0 |
0 | 0 | 0 | 22 | 0 | 0 |
0 | 0 | 0 | 0 | 22 | 0 |
0 | 0 | 0 | 0 | 0 | 22 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.9 | -2.2 | -2.2 | 0 | 0 | 0 |
-2.2 | 11.9 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 11.9 | 0 | 0 | 0 |
0 | 0 | 0 | 46.2 | 0 | 0 |
0 | 0 | 0 | 0 | 46.2 | 0 |
0 | 0 | 0 | 0 | 0 | 46.2 |
Shear Modulus GV27 GPa |
Bulk Modulus KV44 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR44 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH44 GPa |
Elastic Anisotropy0.30 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TbCdAg2 (mp-977398) | 0.0000 | 0.000 | 3 |
LiZr2Ir (mp-976330) | 0.0000 | 0.027 | 3 |
Be2NiRh (mp-864895) | 0.0000 | 0.000 | 3 |
Tm2MgIr (mp-865360) | 0.0000 | 0.097 | 3 |
ScPaRu2 (mp-867804) | 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 |
Ga3Au (mp-983412) | 0.0000 | 0.146 | 2 |
Re3Sb (mp-974417) | 0.0000 | 0.633 | 2 |
PrCd3 (mp-862755) | 0.0000 | 0.000 | 2 |
LiZn3 (mp-865907) | 0.0000 | 0.002 | 2 |
Mn3Ge (mp-865027) | 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: Yb_2 Bi Au |
Final Energy/Atom-3.4493 eV |
Corrected Energy-13.7972 eV
-13.7972 eV = -13.7972 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)