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-1.268 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density2.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4GeS4 + Li3PS4 |
Band Gap2.055 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 MauguinP42mc [105] |
HallP 4c 2 |
Point Group4mm |
Crystal Systemtetragonal |
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 | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 154.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 111.2 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 135.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 308.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 77.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 175.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 154.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 222.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 308.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 135.4 |
BN (mp-984) | <1 1 0> | <1 0 1> | 135.4 |
BN (mp-984) | <1 1 1> | <1 0 1> | 135.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 111.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 111.2 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 135.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 231.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 222.5 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 222.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 77.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 231.7 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 231.7 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 154.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 308.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 308.9 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 77.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 111.2 |
PbSe (mp-2201) | <1 1 1> | <1 0 1> | 135.4 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 222.5 |
Si (mp-149) | <1 0 0> | <0 0 1> | 154.4 |
Au (mp-81) | <1 1 0> | <1 0 0> | 222.5 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 111.2 |
CdSe (mp-2691) | <1 1 1> | <1 0 1> | 135.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 231.7 |
C (mp-48) | <1 1 0> | <1 0 1> | 135.4 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 154.4 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 308.9 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 111.2 |
GaSb (mp-1156) | <1 1 1> | <1 0 1> | 135.4 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 308.9 |
Cu (mp-30) | <1 1 1> | <1 0 1> | 135.4 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 154.4 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 111.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 231.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 308.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 308.9 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 308.9 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 308.9 |
Au (mp-81) | <1 0 0> | <0 0 1> | 154.4 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 77.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
41 | 26 | 12 | 0 | 0 | 0 |
26 | 41 | 12 | 0 | 0 | 0 |
12 | 12 | 47 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
41.1 | -24.8 | -4.1 | 0 | 0 | 0 |
-24.8 | 41.1 | -4.1 | 0 | 0 | 0 |
-4.1 | -4.1 | 23.2 | 0 | 0 | 0 |
0 | 0 | 0 | 151.2 | 0 | 0 |
0 | 0 | 0 | 0 | 151.2 | 0 |
0 | 0 | 0 | 0 | 0 | 95.6 |
Shear Modulus GV10 GPa |
Bulk Modulus KV25 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR25 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH25 GPa |
Elastic Anisotropy0.87 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe2SiO4 (mp-698565) | 0.7107 | 0.234 | 3 |
Na5FeO4 (mp-764143) | 0.7084 | 0.000 | 3 |
Mn2OF2 (mp-764411) | 0.7238 | 0.066 | 3 |
Ge(PbS2)2 (mp-531296) | 0.6972 | 0.027 | 3 |
Na5CoO4 (mp-776650) | 0.7025 | 0.104 | 3 |
Li10Sn(PSe6)2 (mp-705516) | 0.2550 | 0.012 | 4 |
Li10Si(PSe6)2 (mp-706277) | 0.1676 | 0.011 | 4 |
Li10Ge(PSe6)2 (mp-696127) | 0.1469 | 0.011 | 4 |
Li10Si(PS6)2 (mp-696129) | 0.1380 | 0.011 | 4 |
Li10Sn(PS6)2 (mp-696123) | 0.1917 | 0.033 | 4 |
Li4Ti3V2Cu3O16 (mp-849709) | 0.6986 | 0.097 | 5 |
Li4Nb2Fe3Te3O16 (mp-765556) | 0.7093 | 0.260 | 5 |
Li20Si3P3S23Cl (mp-1040451) | 0.4314 | 0.019 | 5 |
Li20Si3P3S23Cl (mp-1097034) | 0.3900 | 0.020 | 5 |
Li20Si3P3S23Cl (mp-1097035) | 0.6008 | 0.015 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ge_d P S |
Final Energy/Atom-4.3164 eV |
Corrected Energy-227.8905 eV
Uncorrected energy = -215.8185 eV
Composition-based energy adjustment (-0.503 eV/atom x 24.0 atoms) = -12.0720 eV
Corrected energy = -227.8905 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)