Final Magnetic Moment0.020 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-0.205 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 |
---|---|---|---|
NaLi5N2 (mp-29929) | 0.3919 | 0.247 | 3 |
Li8Al3Si5 (mp-30134) | 0.4804 | 0.208 | 3 |
NaY2In (mp-635327) | 0.5111 | 0.496 | 3 |
TaTcPb2 (mp-632176) | 0.5085 | 0.977 | 3 |
GdCdPd2 (mp-866034) | 0.5111 | 1.289 | 3 |
VFeCoGe (mp-1063914) | 0.5395 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.5395 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.5395 | 0.028 | 4 |
MnFeCoGe (mp-1018024) | 0.5395 | 0.344 | 4 |
VFeCoAs (mp-1066006) | 0.5395 | 0.211 | 4 |
Li8Pb3 (mp-27587) | 0.2489 | 0.000 | 2 |
Li13Sn5 (mp-30769) | 0.3074 | 0.001 | 2 |
LiMg2 (mp-865939) | 0.3316 | 0.006 | 2 |
Li3In2 (mp-21293) | 0.2469 | 0.000 | 2 |
Li5Tl2 (mp-12283) | 0.2730 | 0.000 | 2 |
Cs (mp-1) | 0.5344 | 0.039 | 1 |
Hg (mp-1017981) | 0.5247 | 0.001 | 1 |
S (mp-1063988) | 0.5348 | 1.137 | 1 |
Sb (mp-7761) | 0.5311 | 0.239 | 1 |
V (mp-146) | 0.5290 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv In_d |
Final Energy/Atom-2.2718 eV |
Corrected Energy-72.6966 eV
-72.6966 eV = -72.6966 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)