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-0.003 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density2.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiC12 + Li |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
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] |
---|---|---|---|---|
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.004 | 210.4 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.005 | 210.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.007 | 307.7 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.009 | 210.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.009 | 113.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 0.011 | 252.4 |
WSe2 (mp-1821) | <1 0 0> | <1 1 0> | 0.011 | 252.4 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.017 | 251.9 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 0.031 | 114.5 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 0.031 | 196.3 |
Au (mp-81) | <1 0 0> | <1 1 0> | 0.033 | 140.2 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 0> | 0.041 | 252.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 0.043 | 114.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 0.043 | 252.4 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.044 | 113.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.053 | 196.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 1 0> | 0.053 | 56.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.058 | 224.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.061 | 113.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 0.064 | 137.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.073 | 113.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.079 | 297.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.091 | 307.7 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.092 | 224.4 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 0.093 | 259.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 0.096 | 252.4 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 0.098 | 140.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 0.099 | 140.2 |
InP (mp-20351) | <1 0 0> | <1 1 0> | 0.102 | 140.2 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.102 | 112.2 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.110 | 307.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.111 | 113.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.111 | 113.3 |
LaF3 (mp-905) | <1 1 0> | <1 1 0> | 0.113 | 280.5 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 0> | 0.113 | 252.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 0.115 | 137.4 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 1 0> | 0.117 | 252.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.122 | 84.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 0.122 | 224.4 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 1> | 0.123 | 137.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 1 0> | 0.126 | 112.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 0.133 | 226.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.141 | 210.4 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.141 | 113.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 0.142 | 291.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.144 | 307.5 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.152 | 178.1 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.153 | 194.3 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 0.154 | 160.3 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.159 | 210.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
904 | 149 | 0 | 0 | 0 | 0 |
149 | 904 | 0 | 0 | 0 | 0 |
0 | 0 | 71 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | 0 |
0 | 0 | 0 | 0 | 0 | 378 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.1 | -0.2 | 0 | 0 | 0 | 0 |
-0.2 | 1.1 | 0 | 0 | 0 | 0 |
0 | 0 | 14.2 | 0 | 0 | 0 |
0 | 0 | 0 | 54.5 | 0 | 0 |
0 | 0 | 0 | 0 | 54.5 | 0 |
0 | 0 | 0 | 0 | 0 | 2.6 |
Shear Modulus GV198 GPa |
Bulk Modulus KV242 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR62 GPa |
Shear Modulus GVRH118 GPa |
Bulk Modulus KVRH152 GPa |
Elastic Anisotropy24.42 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KC8 (mp-28930) | 0.6041 | 0.000 | 2 |
SmC6 (mp-1025297) | 0.5147 | 0.048 | 2 |
LiC12 (mp-1021323) | 0.4814 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv C |
Final Energy/Atom-8.1848 eV |
Corrected Energy-57.2937 eV
-57.2937 eV = -57.2937 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)