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 / Atom0.475 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.476 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. |
Density1.48 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 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 | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 223.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 139.4 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 223.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 315.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 83.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 250.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 139.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 111.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 157.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 55.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 250.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 250.9 |
C (mp-48) | <1 0 0> | <1 0 0> | 250.9 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 354.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 250.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 315.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 223.0 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 1> | 241.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 144.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 250.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 27.9 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 278.8 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 167.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 111.5 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 39.4 |
MgO (mp-1265) | <1 1 1> | <1 1 0> | 157.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 118.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 223.0 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 236.5 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 306.6 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 306.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 157.7 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 338.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 250.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 157.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 83.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 223.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 223.0 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 195.1 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 250.9 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 354.8 |
BN (mp-984) | <0 0 1> | <1 1 0> | 197.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 354.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 144.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 306.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 250.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 139.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 193.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 27.9 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 195.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
97 | 51 | 51 | 0 | 0 | 0 |
51 | 97 | 51 | 0 | 0 | 0 |
51 | 51 | 97 | 0 | 0 | 0 |
0 | 0 | 0 | 63 | 0 | 0 |
0 | 0 | 0 | 0 | 63 | 0 |
0 | 0 | 0 | 0 | 0 | 63 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.2 | -5.6 | -5.6 | 0 | 0 | 0 |
-5.6 | 16.2 | -5.6 | 0 | 0 | 0 |
-5.6 | -5.6 | 16.2 | 0 | 0 | 0 |
0 | 0 | 0 | 15.8 | 0 | 0 |
0 | 0 | 0 | 0 | 15.8 | 0 |
0 | 0 | 0 | 0 | 0 | 15.8 |
Shear Modulus GV47 GPa |
Bulk Modulus KV67 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR67 GPa |
Shear Modulus GVRH42 GPa |
Bulk Modulus KVRH67 GPa |
Elastic Anisotropy1.35 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3Ag2Ge3 (mp-29166) | 0.0109 | 0.072 | 3 |
GdCdHg2 (mp-865745) | 0.0232 | 0.000 | 3 |
PuCdAu2 (mp-862859) | 0.0137 | 0.367 | 3 |
NaEu2Sn (mp-866536) | 0.0295 | 0.154 | 3 |
UAl2Cu (mp-19872) | 0.0109 | 0.459 | 3 |
VFeCoGe (mp-1063914) | 0.0653 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.0653 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.0653 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.0653 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.0653 | 0.028 | 4 |
TbPt (mp-7425) | 0.0188 | 0.078 | 2 |
AgHg (mp-758433) | 0.0000 | 0.085 | 2 |
AcMg (mp-866286) | 0.0206 | 0.000 | 2 |
CaW (mp-1067260) | 0.0074 | 0.948 | 2 |
FeSe (mp-20120) | 0.0038 | 0.522 | 2 |
Cu (mp-998890) | 0.0653 | 0.037 | 1 |
Kr (mp-974400) | 0.0653 | 0.002 | 1 |
H2 (mp-632250) | 0.0653 | 0.000 | 1 |
Ge (mp-998883) | 0.0653 | 0.339 | 1 |
S (mp-1063988) | 0.0458 | 1.137 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv C |
Final Energy/Atom-3.2637 eV |
Corrected Energy-13.0548 eV
-13.0548 eV = -13.0548 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)