Final Magnetic Moment1.990 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-1.420 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density3.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3VS4 + V3S4 + Li2S |
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 |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | -0.408 | 262.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | -0.388 | 94.5 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | -0.305 | 73.5 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | -0.237 | 325.3 |
Au (mp-81) | <1 0 0> | <0 0 1> | -0.172 | 52.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | -0.142 | 52.5 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | -0.131 | 94.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | -0.124 | 209.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | -0.124 | 115.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | -0.119 | 167.9 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | -0.114 | 241.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | -0.087 | 125.9 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | -0.085 | 94.5 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | -0.057 | 346.3 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | -0.056 | 146.9 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | -0.055 | 304.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | -0.048 | 283.4 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | -0.016 | 304.4 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | -0.014 | 157.4 |
C (mp-48) | <1 1 1> | <0 0 1> | -0.010 | 304.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.000 | 136.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.001 | 199.4 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.001 | 125.9 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 0.002 | 291.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 0.002 | 145.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.002 | 199.4 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.003 | 167.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 0.003 | 72.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.004 | 209.9 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.005 | 199.4 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.005 | 262.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.005 | 31.5 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 0.005 | 328.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.006 | 136.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.008 | 199.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 0.009 | 151.8 |
Al (mp-134) | <1 0 0> | <1 1 0> | 0.011 | 145.9 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.012 | 346.3 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.015 | 199.4 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 0.016 | 36.5 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.018 | 72.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.020 | 231.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 0.021 | 265.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.022 | 325.3 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.025 | 157.4 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.027 | 199.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.029 | 199.4 |
InP (mp-20351) | <1 1 0> | <1 1 1> | 0.033 | 151.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.036 | 63.2 |
GaP (mp-2490) | <1 1 0> | <1 1 1> | 0.043 | 341.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
83 | 92 | 33 | -4 | 0 | 0 |
92 | 83 | 33 | 4 | 0 | 0 |
33 | 33 | 109 | 0 | 0 | 0 |
-4 | 4 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | -4 |
0 | 0 | 0 | 0 | -4 | -4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-47.3 | 53.8 | -2 | -12.3 | 0 | 0 |
53.8 | -47.3 | -2 | 12.3 | 0 | 0 |
-2 | -2 | 10.4 | 0 | 0 | 0 |
-12.3 | 12.3 | 0 | 25.2 | 0 | 0 |
0 | 0 | 0 | 0 | 25.2 | -24.6 |
0 | 0 | 0 | 0 | -24.6 | -202.2 |
Shear Modulus GV21 GPa |
Bulk Modulus KV66 GPa |
Shear Modulus GR-15 GPa |
Bulk Modulus KR65 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH66 GPa |
Elastic Anisotropy-11.98 |
Poisson's Ratio0.48 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlCdS2 (mp-7708) | 0.1197 | 0.168 | 3 |
TlCdTe2 (mp-998919) | 0.1008 | 0.139 | 3 |
TlCdSe2 (mp-998946) | 0.0825 | 0.111 | 3 |
LiTiTe2 (mp-10189) | 0.1124 | 0.014 | 3 |
ScAgSe2 (mp-12908) | 0.1501 | 0.002 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.4715 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.4917 | 0.088 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.4829 | 0.073 | 4 |
Li8MnCr3O12 (mp-766919) | 0.5404 | 0.113 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.4873 | 0.107 | 4 |
ZrN (mp-1014160) | 0.1663 | 0.048 | 2 |
HfN (mp-1096994) | 0.1830 | 0.031 | 2 |
RuN (mp-999195) | 0.1821 | 0.486 | 2 |
CrH (mp-1007992) | 0.1814 | 0.366 | 2 |
ZrN (mp-1093992) | 0.1831 | 0.045 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5836 | 0.139 | 5 |
Na (mp-999501) | 0.4224 | 0.114 | 1 |
Bi (mp-567379) | 0.5442 | 0.059 | 1 |
Bi (mp-23152) | 0.6736 | 0.000 | 1 |
Te (mp-570459) | 0.5884 | 0.044 | 1 |
Sb (mp-104) | 0.6775 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv V_pv S |
Final Energy/Atom-5.9041 eV |
Corrected Energy-24.6223 eV
Uncorrected energy = -23.6163 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Corrected energy = -24.6223 eV
|
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)