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-1.316 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density1.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi10Si(PS6)2 |
Band Gap2.383 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> | 154.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 308.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 110.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 110.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 135.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 308.6 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 135.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 77.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 110.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 308.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 154.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 221.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 174.6 |
BN (mp-984) | <1 1 1> | <1 0 1> | 135.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 221.5 |
BN (mp-984) | <1 1 0> | <1 0 1> | 135.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 231.5 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 221.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 231.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 77.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 308.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 231.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 308.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 231.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 308.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 308.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 154.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 308.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 77.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 110.7 |
PbSe (mp-2201) | <1 1 1> | <1 0 1> | 135.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 308.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 135.0 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 156.6 |
C (mp-48) | <1 1 0> | <1 0 1> | 135.0 |
C (mp-48) | <1 1 1> | <1 0 1> | 135.0 |
WSe2 (mp-1821) | <0 0 1> | <1 0 1> | 135.0 |
Si (mp-149) | <1 0 0> | <0 0 1> | 154.3 |
Au (mp-81) | <1 0 0> | <0 0 1> | 154.3 |
Au (mp-81) | <1 1 0> | <1 0 0> | 221.5 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 77.2 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 110.7 |
CdSe (mp-2691) | <1 1 1> | <1 0 1> | 135.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 231.5 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 154.3 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 154.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 77.2 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 110.7 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 77.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe2SiO4 (mp-698565) | 0.7002 | 0.234 | 3 |
Na5FeO4 (mp-764143) | 0.7179 | 0.000 | 3 |
Ge(PbS2)2 (mp-531296) | 0.6711 | 0.027 | 3 |
Na5CoO4 (mp-776650) | 0.7077 | 0.104 | 3 |
Mn(AgO2)2 (mp-554049) | 0.7337 | 0.185 | 3 |
Li10Si(PSe6)2 (mp-706277) | 0.1478 | 0.011 | 4 |
Li10Ge(PO6)2 (mp-696130) | 0.3613 | 0.100 | 4 |
Li10Ge(PS6)2 (mp-696128) | 0.1380 | 0.032 | 4 |
Li10Ge(PSe6)2 (mp-696127) | 0.2225 | 0.011 | 4 |
Li10Sn(PS6)2 (mp-696123) | 0.3232 | 0.033 | 4 |
Li5Mn3Cr(PO4)4 (mp-764909) | 0.6891 | 0.091 | 5 |
Li4Nb2Fe3Te3O16 (mp-765556) | 0.6925 | 0.259 | 5 |
Li20Si3P3S23Cl (mp-1040451) | 0.4188 | 0.019 | 5 |
Li20Si3P3S23Cl (mp-1097034) | 0.3844 | 0.020 | 5 |
Li20Si3P3S23Cl (mp-1097035) | 0.6223 | 0.015 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Si P S |
Final Energy/Atom-4.3968 eV |
Corrected Energy-235.7654 eV
-235.7654 eV = -219.8424 eV (uncorrected energy) - 15.9230 eV (MP Anion Correction)
|
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)