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-0.235 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density1.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi13Si4 + Li21Si5 |
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 MauguinI43d [220] |
HallI 4bd 2c 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.
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] |
---|---|---|---|---|
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.000 | 224.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.008 | 224.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.010 | 112.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.013 | 194.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.017 | 194.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.018 | 224.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.024 | 224.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.025 | 112.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.028 | 158.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.029 | 194.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.030 | 194.6 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.055 | 158.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.058 | 112.3 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.060 | 112.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.062 | 112.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.068 | 158.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.070 | 224.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.072 | 224.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.079 | 158.9 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.080 | 158.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.081 | 224.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.082 | 194.6 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.088 | 158.9 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.091 | 194.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.096 | 112.3 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.099 | 112.3 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.113 | 224.7 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.117 | 158.9 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.179 | 158.9 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.186 | 194.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.244 | 158.9 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.261 | 224.7 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.523 | 112.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.590 | 158.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.612 | 194.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
47 | 21 | 21 | 0 | 0 | 0 |
21 | 47 | 21 | 0 | 0 | 0 |
21 | 21 | 47 | 0 | 0 | 0 |
0 | 0 | 0 | 30 | 0 | 0 |
0 | 0 | 0 | 0 | 30 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
29.6 | -9.2 | -9.2 | 0 | 0 | 0 |
-9.2 | 29.6 | -9.2 | 0 | 0 | 0 |
-9.2 | -9.2 | 29.6 | 0 | 0 | 0 |
0 | 0 | 0 | 33.1 | 0 | 0 |
0 | 0 | 0 | 0 | 33.1 | 0 |
0 | 0 | 0 | 0 | 0 | 33.1 |
Shear Modulus GV23 GPa |
Bulk Modulus KV30 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR30 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH30 GPa |
Elastic Anisotropy0.93 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li12Mg3Si4 (mp-8331) | 0.2222 | 0.009 | 3 |
Li12Al3Si4 (mp-14378) | 0.2970 | 0.094 | 3 |
NiGePt2 (mp-29752) | 0.7163 | 0.000 | 3 |
Li15Ge4 (mp-1777) | 0.0324 | 0.000 | 2 |
Na15Pb4 (mp-21895) | 0.0782 | 0.000 | 2 |
Li15Au4 (mp-567395) | 0.2728 | 0.000 | 2 |
Th4H15 (mp-24202) | 0.2801 | 0.000 | 2 |
Na15Sn4 (mp-30794) | 0.0884 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Si |
Final Energy/Atom-2.8838 eV |
Corrected Energy-109.5843 eV
-109.5843 eV = -109.5843 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)