Final Magnetic Moment0.014 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-2.680 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.215 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. |
Density2.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4P2O7 + Mn2P2O7 |
Band Gap3.534 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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 0.008 | 266.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.011 | 199.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.022 | 112.7 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.023 | 112.7 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.024 | 112.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.030 | 199.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.060 | 298.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 0.062 | 266.5 |
TiO2 (mp-390) | <1 1 1> | <1 0 -1> | 0.100 | 266.5 |
SiC (mp-11714) | <1 1 0> | <1 0 -1> | 0.117 | 266.5 |
Ga2O3 (mp-886) | <1 1 1> | <1 1 -1> | 0.138 | 173.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 0.145 | 165.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.147 | 112.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.147 | 298.7 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.152 | 112.7 |
TiO2 (mp-390) | <1 1 0> | <1 0 -1> | 0.157 | 266.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.196 | 199.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.198 | 112.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 0.199 | 165.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.209 | 298.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.211 | 199.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 0.218 | 165.8 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.218 | 112.7 |
GaTe (mp-542812) | <1 0 0> | <0 1 0> | 0.219 | 221.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.225 | 112.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.235 | 112.7 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.249 | 199.2 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 1> | 0.257 | 165.8 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 -1> | 0.270 | 133.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.272 | 298.7 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 0.273 | 165.8 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.280 | 298.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.283 | 199.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.284 | 112.7 |
Fe2O3 (mp-24972) | <1 0 1> | <0 1 1> | 0.408 | 148.9 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.412 | 298.7 |
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 |
---|---|---|---|
Al10(Cu2O7)3 (mvc-11769) | 0.6312 | 0.336 | 3 |
Cr2PO5 (mp-770913) | 0.6591 | 0.049 | 3 |
Na2Ge2O5 (mp-780053) | 0.5996 | 0.020 | 3 |
Cr4Si4O13 (mp-768078) | 0.5946 | 0.139 | 3 |
MgSiO3 (mp-1020117) | 0.6570 | 0.029 | 3 |
Li2FeP2O7 (mp-850262) | 0.1025 | 0.000 | 4 |
Li7Mn4(P2O7)4 (mp-850269) | 0.2409 | 0.451 | 4 |
Li2CrP2O7 (mp-764153) | 0.2479 | 0.143 | 4 |
Li2NiP2O7 (mp-764152) | 0.1717 | 0.189 | 4 |
Li2VP2O7 (mp-764135) | 0.1918 | 0.033 | 4 |
Li7MnP4O14F (mp-762708) | 0.5222 | 0.151 | 5 |
Li7FeP4O14F (mp-762690) | 0.4958 | 0.126 | 5 |
Li2V2SiGeO10 (mp-771932) | 0.6046 | 0.046 | 5 |
Li7CuAs4ClO14 (mp-769204) | 0.6352 | 0.074 | 5 |
Li3VCr(P2O7)2 (mp-765133) | 0.6376 | 0.018 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-6.7852 eV |
Corrected Energy-703.1975 eV
Uncorrected energy = -651.3815 eV
Composition-based energy adjustment (-0.687 eV/atom x 56.0 atoms) = -38.4720 eV
Composition-based energy adjustment (-1.668 eV/atom x 8.0 atoms) = -13.3440 eV
Corrected energy = -703.1975 eV
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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)