Final Magnetic Moment0.998 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.827 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density5.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2Te3 + Li2Te |
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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|---|
InAs (mp-20305) | <1 0 0> | <1 1 0> | 0.003 | 190.6 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.005 | 190.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 0.006 | 238.2 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.006 | 179.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.006 | 124.1 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.007 | 124.1 |
Si (mp-149) | <1 0 0> | <1 1 0> | 0.007 | 238.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.013 | 165.0 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 0.015 | 95.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.018 | 261.9 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.021 | 124.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.024 | 289.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.027 | 220.1 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.033 | 261.9 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.034 | 165.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.037 | 261.9 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.038 | 165.0 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.045 | 261.9 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.045 | 220.1 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 0.046 | 238.2 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.047 | 220.1 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.050 | 190.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.051 | 137.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.053 | 261.9 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.053 | 96.5 |
CdSe (mp-2691) | <1 0 0> | <1 1 0> | 0.055 | 190.6 |
SiC (mp-7631) | <1 1 1> | <1 0 1> | 0.057 | 246.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.060 | 275.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.063 | 261.9 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 1> | 0.063 | 248.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.067 | 137.5 |
SiC (mp-8062) | <1 1 0> | <1 1 1> | 0.068 | 297.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 0.069 | 248.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.073 | 179.2 |
GaSb (mp-1156) | <1 0 0> | <1 1 0> | 0.074 | 190.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.076 | 165.0 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.077 | 165.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.081 | 137.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.084 | 247.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.085 | 220.1 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.088 | 247.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.089 | 124.1 |
C (mp-48) | <1 0 0> | <1 0 1> | 0.089 | 153.8 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.091 | 238.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.093 | 247.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.094 | 220.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.094 | 142.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.095 | 285.9 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.099 | 110.0 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 0.102 | 190.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
71 | 16 | 27 | -1 | 0 | 0 |
16 | 71 | 27 | 1 | 0 | 0 |
27 | 27 | 60 | 0 | 0 | 0 |
-1 | 1 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | -1 |
0 | 0 | 0 | 0 | -1 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.3 | -1 | -7.4 | 0.7 | 0 | 0 |
-1 | 17.3 | -7.4 | -0.7 | 0 | 0 |
-7.4 | -7.4 | 23.5 | 0 | 0 | 0 |
0.7 | -0.7 | 0 | 34.4 | 0 | 0 |
0 | 0 | 0 | 0 | 34.4 | 1.3 |
0 | 0 | 0 | 0 | 1.3 | 36.4 |
Shear Modulus GV26 GPa |
Bulk Modulus KV38 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR38 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH38 GPa |
Elastic Anisotropy0.27 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaEu2O3 (mp-756336) | 0.1443 | 0.099 | 3 |
CdInS2 (mp-20519) | 0.1119 | 0.190 | 3 |
LiVS2 (mp-7543) | 0.1124 | 0.022 | 3 |
ScAgSe2 (mp-12908) | 0.1749 | 0.002 | 3 |
LiSnS2 (mp-27683) | 0.0438 | 0.098 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.4867 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.5084 | 0.088 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.4985 | 0.073 | 4 |
Na3Co2SbO6 (mp-561940) | 0.5482 | 0.015 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.5034 | 0.107 | 4 |
HfN (mp-1096994) | 0.0806 | 0.032 | 2 |
RuN (mp-999195) | 0.0830 | 0.485 | 2 |
CrH (mp-1007992) | 0.0835 | 0.366 | 2 |
ZrN (mp-1093992) | 0.0807 | 0.046 | 2 |
NbC (mp-1094093) | 0.0896 | 0.145 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5840 | 0.005 | 5 |
Na (mp-999501) | 0.4077 | 0.116 | 1 |
Xe (mp-979286) | 0.6800 | 0.006 | 1 |
Sb (mp-632286) | 0.6585 | 0.059 | 1 |
Bi (mp-567379) | 0.5346 | 0.062 | 1 |
Te (mp-570459) | 0.5775 | 0.044 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ti_pv Te |
Final Energy/Atom-4.8496 eV |
Corrected Energy-19.3984 eV
-19.3984 eV = -19.3984 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)