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 OrderingUnknown |
Formation Energy / Atom-0.212 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. |
Density2.47 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.000 | 176.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.000 | 176.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.001 | 176.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.009 | 176.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.065 | 176.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
36 | 17 | 17 | 0 | 0 | 0 |
17 | 36 | 17 | 0 | 0 | 0 |
17 | 17 | 36 | 0 | 0 | 0 |
0 | 0 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
41 | -13.3 | -13.3 | 0 | 0 | 0 |
-13.3 | 41 | -13.3 | 0 | 0 | 0 |
-13.3 | -13.3 | 41 | 0 | 0 | 0 |
0 | 0 | 0 | 38.7 | 0 | 0 |
0 | 0 | 0 | 0 | 38.7 | 0 |
0 | 0 | 0 | 0 | 0 | 38.7 |
Shear Modulus GV19 GPa |
Bulk Modulus KV23 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR23 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH23 GPa |
Elastic Anisotropy1.40 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMgSnPd (mp-7555) | 0.6480 | 0.000 | 4 |
LiMgSbPt (mp-571584) | 0.6480 | 0.080 | 4 |
TiFeCoAs (mp-998974) | 0.6480 | 0.134 | 4 |
LiMgSbPd (mp-10179) | 0.6480 | 0.066 | 4 |
MnGaFeCo (mp-999552) | 0.6480 | 0.045 | 4 |
Li3In2 (mp-21293) | 0.3717 | 0.000 | 2 |
Li5Tl2 (mp-12283) | 0.3148 | 0.000 | 2 |
LiMg2 (mp-865939) | 0.3451 | 0.000 | 2 |
Li13Sn5 (mp-30769) | 0.3857 | 0.000 | 2 |
Li8Pb3 (mp-27587) | 0.2910 | 0.000 | 2 |
Li8Al3Si5 (mp-30134) | 0.4440 | 0.200 | 3 |
ThInAg2 (mp-862932) | 0.5860 | 0.000 | 3 |
NaY2In (mp-635327) | 0.5812 | 0.508 | 3 |
NaLi5N2 (mp-29929) | 0.5157 | 0.245 | 3 |
GdCdPd2 (mp-866034) | 0.5909 | 0.000 | 3 |
Sc (mp-10641) | 0.6172 | 0.104 | 1 |
Hg (mp-1017981) | 0.6183 | 0.002 | 1 |
Li (mp-567337) | 0.5897 | 0.003 | 1 |
Br (mp-673171) | 0.6480 | 0.616 | 1 |
Sb (mp-7761) | 0.5953 | 0.237 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv In_d Li_sv |
Final Energy/Atom-2.2732 eV |
Corrected Energy-72.7430 eV
-72.7430 eV = -72.7430 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)