Final Magnetic Moment0.005 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-0.240 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. |
Density3.06 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 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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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] |
---|---|---|---|---|
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.000 | 187.7 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.000 | 229.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.000 | 221.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.001 | 76.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.001 | 306.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.001 | 176.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.002 | 187.7 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.002 | 44.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.002 | 229.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.002 | 353.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.002 | 306.5 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.003 | 309.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.004 | 76.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.004 | 221.2 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.004 | 221.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.004 | 44.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.005 | 187.7 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.005 | 62.6 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.006 | 76.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.007 | 44.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.007 | 187.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.007 | 187.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.007 | 229.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.008 | 62.6 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.008 | 76.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.010 | 76.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.011 | 176.9 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.015 | 309.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.015 | 309.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.017 | 221.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.019 | 250.2 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.021 | 187.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.023 | 353.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.024 | 125.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.026 | 221.2 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.027 | 229.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.029 | 353.9 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.033 | 221.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.034 | 125.1 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.036 | 125.1 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.038 | 265.4 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.041 | 353.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.042 | 88.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.045 | 309.7 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.046 | 265.4 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.048 | 312.8 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.048 | 229.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.049 | 221.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.049 | 353.9 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.049 | 250.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
30 | 23 | 23 | 0 | 0 | 0 |
23 | 30 | 23 | 0 | 0 | 0 |
23 | 23 | 30 | 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) |
|||||
---|---|---|---|---|---|
92.9 | -39.8 | -39.8 | 0 | 0 | 0 |
-39.8 | 92.9 | -39.8 | 0 | 0 | 0 |
-39.8 | -39.8 | 92.9 | 0 | 0 | 0 |
0 | 0 | 0 | 39.1 | 0 | 0 |
0 | 0 | 0 | 0 | 39.1 | 0 |
0 | 0 | 0 | 0 | 0 | 39.1 |
Shear Modulus GV17 GPa |
Bulk Modulus KV25 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR25 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH25 GPa |
Elastic Anisotropy5.93 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YPaTc2 (mp-979437) | 0.0000 | 0.003 | 3 |
TmLuMg2 (mp-865210) | 0.0000 | 0.002 | 3 |
Tm2GaOs (mp-865339) | 0.0000 | 0.000 | 3 |
Li2HgAu (mp-865714) | 0.0000 | 0.000 | 3 |
TmPaTc2 (mp-865788) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
ZnSb3 (mp-971763) | 0.0000 | 0.263 | 2 |
SmRe3 (mp-978554) | 0.0000 | 0.524 | 2 |
Rb3Co (mp-975050) | 0.0000 | 0.858 | 2 |
Li3Nd (mp-976264) | 0.0000 | 0.198 | 2 |
Rb3Pr (mp-974828) | 0.0000 | 0.608 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.469 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.136 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv In_d |
Final Energy/Atom-2.3600 eV |
Corrected Energy-9.4402 eV
-9.4402 eV = -9.4402 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)