Final Magnetic Moment5.000 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-2.712 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density2.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Li2SiO3 + Fe2O3 |
Band Gap2.803 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 MauguinP63 [173] |
HallP 6c |
Point Group6 |
Crystal Systemhexagonal |
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%)
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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] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 193.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 194.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 128.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 193.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 257.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 224.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 321.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 321.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 321.8 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 194.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 321.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 193.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 193.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 257.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 64.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 193.1 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 321.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 193.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 321.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 257.4 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 64.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 321.8 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 257.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 64.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 257.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 64.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 193.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 64.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 193.1 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 257.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 193.1 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 257.4 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 224.9 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 257.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 321.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 257.4 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 193.1 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 64.4 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 321.8 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 193.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 257.4 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 257.4 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 257.4 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 193.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 64.4 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 321.8 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 193.1 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 321.8 |
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 |
---|---|---|---|
Mn(GaS2)2 (mp-622375) | 0.5822 | 0.031 | 3 |
AlCoO3 (mp-773272) | 0.5805 | 0.102 | 3 |
Li2FeF4 (mp-777588) | 0.5776 | 0.103 | 3 |
Mg(GaS2)2 (mp-667323) | 0.5297 | 0.000 | 3 |
Mn(GaS2)2 (mp-662815) | 0.5839 | 0.031 | 3 |
Li3CrSi2O7 (mp-762463) | 0.0719 | 0.034 | 4 |
Li3MnSi2O7 (mp-780126) | 0.3306 | 0.058 | 4 |
Li3Si2BiO7 (mp-757466) | 0.3799 | 0.058 | 4 |
Li3VSi2O7 (mp-767929) | 0.0398 | 0.020 | 4 |
Li17Fe6(Si2O7)6 (mp-763810) | 0.3668 | 0.057 | 4 |
Fe21O32 (mp-698578) | 0.6889 | 0.195 | 2 |
Mn2O3 (mp-779818) | 0.6572 | 0.079 | 2 |
Fe43O64 (mp-705779) | 0.6724 | 0.116 | 2 |
Al2O3 (mp-7048) | 0.5651 | 0.009 | 2 |
Ga2O3 (mp-886) | 0.5869 | 0.000 | 2 |
Li3CoSiBO7 (mp-771492) | 0.6164 | 0.087 | 5 |
Li3CrSiBO7 (mp-773206) | 0.6510 | 0.083 | 5 |
Li3MnSiBO7 (mp-771859) | 0.6530 | 0.060 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.5694 | 0.000 | 5 |
Na2TiZn2GeO7 (mp-14065) | 0.5882 | 0.007 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Si O |
Final Energy/Atom-6.7143 eV |
Corrected Energy-569.6061 eV
-569.6061 eV = -523.7119 eV (uncorrected energy) - 29.4962 eV (MP Anion Correction) - 16.3980 eV (MP Advanced Correction)
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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)