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 / Atom0.710 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.711 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. |
Density6.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToInBi + Be |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 246.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 278.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 197.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 85.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 209.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 278.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 295.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 246.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 139.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 246.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 197.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 209.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 256.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 147.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 69.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 344.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 197.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 278.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 170.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 85.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 49.3 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 69.7 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 246.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 344.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 139.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 278.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 69.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 85.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 209.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 147.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 256.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 246.4 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 256.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 209.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 197.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 344.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 69.7 |
Al (mp-134) | <1 1 1> | <1 1 1> | 85.3 |
C (mp-66) | <1 1 1> | <1 0 0> | 344.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 278.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 170.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 209.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 344.9 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 278.7 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 209.0 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 209.0 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 256.0 |
C (mp-66) | <1 0 0> | <1 1 1> | 256.0 |
C (mp-66) | <1 1 0> | <1 0 0> | 246.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 278.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
23 | 38 | 38 | 0 | 0 | 0 |
38 | 23 | 38 | 0 | 0 | 0 |
38 | 38 | 23 | 0 | 0 | 0 |
0 | 0 | 0 | -10 | 0 | 0 |
0 | 0 | 0 | 0 | -10 | 0 |
0 | 0 | 0 | 0 | 0 | -10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-41.7 | 25.8 | 25.8 | 0 | 0 | 0 |
25.8 | -41.7 | 25.8 | 0 | 0 | 0 |
25.8 | 25.8 | -41.7 | 0 | 0 | 0 |
0 | 0 | 0 | -97.5 | 0 | 0 |
0 | 0 | 0 | 0 | -97.5 | 0 |
0 | 0 | 0 | 0 | 0 | -97.5 |
Shear Modulus GV-9 GPa |
Bulk Modulus KV33 GPa |
Shear Modulus GR-9 GPa |
Bulk Modulus KR33 GPa |
Shear Modulus GVRH-9 GPa |
Bulk Modulus KVRH33 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.65 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeReB (mp-631537) | 0.0000 | 1.250 | 3 |
AsSeBr (mp-631257) | 0.0000 | 0.830 | 3 |
BiMoRh (mp-631482) | 0.0000 | 0.700 | 3 |
TeRuPb (mp-631365) | 0.0000 | 1.292 | 3 |
KCuO (mp-1009020) | 0.0000 | 0.859 | 3 |
Cs2Se (mp-1011695) | 0.0000 | 0.000 | 2 |
PdO2 (mp-752735) | 0.0000 | 0.230 | 2 |
Ti2In (mp-1008702) | 0.0000 | 0.668 | 2 |
Ca2Sn (mp-1009730) | 0.0000 | 0.030 | 2 |
Ti2Ge (mp-1008727) | 0.0000 | 0.849 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv In_d Bi |
Final Energy/Atom-2.7501 eV |
Corrected Energy-8.2503 eV
-8.2503 eV = -8.2503 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)