Final Magnetic Moment1.999 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-1.791 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.188 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. |
Density3.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeAs2O7 + Fe2O3 + Li3AsO4 |
Band Gap1.933 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 159.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 79.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 135.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 239.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 239.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 109.2 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 113.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 109.2 |
Ag (mp-124) | <1 0 0> | <1 1 -1> | 157.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 218.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 109.2 |
BN (mp-984) | <1 1 0> | <0 1 1> | 135.2 |
BN (mp-984) | <1 1 1> | <0 1 1> | 135.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 239.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 218.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 159.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 318.8 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 135.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 239.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 175.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 137.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 109.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 137.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 239.1 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 239.1 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 218.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 218.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 318.8 |
C (mp-66) | <1 1 0> | <0 1 0> | 109.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 159.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 318.8 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 109.2 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 226.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 137.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 239.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 318.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 159.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 318.8 |
PbSe (mp-2201) | <1 0 0> | <1 1 -1> | 157.3 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 109.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 79.7 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 194.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 318.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 159.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 318.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 137.6 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 0> | 218.3 |
PbSe (mp-2201) | <1 1 1> | <0 1 1> | 135.2 |
Au (mp-81) | <1 0 0> | <1 1 -1> | 157.3 |
Au (mp-81) | <1 1 0> | <0 1 0> | 218.3 |
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 |
---|---|---|---|
Li3V5O12 (mp-777032) | 0.2381 | 0.133 | 3 |
Li4V5O12 (mp-851075) | 0.4903 | 0.069 | 3 |
FeSiO3 (mp-630331) | 0.4885 | 0.038 | 3 |
MgSiO3 (mp-1020125) | 0.5030 | 0.029 | 3 |
MgSiO3 (mp-1020115) | 0.4932 | 0.031 | 3 |
Li3V3(FeO6)2 (mp-775234) | 0.1500 | 0.287 | 4 |
Li3Cr3(CuO6)2 (mp-774351) | 0.2850 | 0.064 | 4 |
Li3V3(CoO6)2 (mp-776910) | 0.2133 | 0.088 | 4 |
Li3Cr3(CoO6)2 (mp-766730) | 0.2943 | 0.194 | 4 |
Li3Ti2V3O12 (mp-765164) | 0.3054 | 0.083 | 4 |
Li3MnV(PO4)3 (mp-774954) | 0.4853 | 0.241 | 5 |
Li3MnV(PO4)3 (mp-774311) | 0.4958 | 0.208 | 5 |
Li6MnV3(PO4)6 (mp-778914) | 0.3648 | 0.228 | 5 |
Li3MnV(PO4)3 (mp-780675) | 0.3486 | 0.222 | 5 |
Li6MnV3(PO4)6 (mp-779387) | 0.3383 | 0.232 | 5 |
Li2MnVP2(O4F)2 (mp-777226) | 0.7023 | 0.029 | 6 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.6938 | 0.173 | 6 |
NaLi5Ti3Cr3(PO4)9 (mp-744549) | 0.7000 | 0.059 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6093 | 0.041 | 6 |
Li2MnVP2(O4F)2 (mp-776709) | 0.6992 | 0.024 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6439 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv As O |
Final Energy/Atom-5.8973 eV |
Corrected Energy-527.3615 eV
-527.3615 eV = -471.7876 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 21.8640 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)