Final Magnetic Moment2.153 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.822 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.105 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. |
Density3.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O3 + Li2Si2O5 + SiO2 |
Band Gap1.765 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
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] |
---|---|---|---|
CdTe (mp-406) | <1 1 0> | <1 0 0> | 183.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 129.9 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 275.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 275.0 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 275.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 275.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 129.9 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 91.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 91.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 129.9 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 186.3 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 261.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 279.5 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 183.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 91.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 129.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 91.7 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 186.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 275.0 |
Au (mp-81) | <1 1 0> | <1 0 0> | 275.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 129.9 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 279.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 91.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 129.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 129.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 91.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 129.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 91.7 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 129.9 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 261.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 279.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 183.4 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 129.9 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 129.9 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 275.0 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 1> | 186.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 275.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 275.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 183.4 |
BN (mp-984) | <1 1 1> | <0 1 0> | 279.5 |
Fe2O3 (mp-24972) | <1 0 0> | <0 1 0> | 279.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 129.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 91.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 279.5 |
C (mp-66) | <1 0 0> | <0 1 0> | 279.5 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 259.8 |
LaF3 (mp-905) | <1 0 1> | <0 1 0> | 279.5 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 91.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 129.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 261.4 |
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 |
---|---|---|---|
Na9Mn15O32 (mp-764537) | 0.2241 | 0.045 | 3 |
Na5Mn7O16 (mp-764328) | 0.2748 | 0.048 | 3 |
Na7Mn11O24 (mp-765608) | 0.2574 | 0.058 | 3 |
Ca(CoO2)2 (mvc-10046) | 0.2749 | 0.165 | 3 |
CaMn2O4 (mvc-5849) | 0.2380 | 0.195 | 3 |
Li7Mn11(Si3O16)2 (mp-761430) | 0.2403 | 0.087 | 4 |
Li2Fe3WO8 (mp-775493) | 0.2608 | 0.048 | 4 |
Li2TiMn3O8 (mp-775166) | 0.2482 | 0.150 | 4 |
Li5Mn17(SiO16)2 (mp-768071) | 0.2434 | 1.017 | 4 |
Li2Cr3BiO8 (mp-772967) | 0.2485 | 0.035 | 4 |
Fe3O4 (mp-715491) | 0.5159 | 0.017 | 2 |
P4Ru (mp-27173) | 0.4789 | 0.000 | 2 |
Ni3S4 (mp-1050) | 0.5249 | 0.000 | 2 |
Fe3O4 (mp-650112) | 0.4869 | 0.060 | 2 |
Fe3O4 (mp-31770) | 0.5175 | 0.017 | 2 |
Li4Mn2Co3Sb3O16 (mp-770842) | 0.3380 | 0.276 | 5 |
Li4Cu3Ni2Sb3O16 (mp-776853) | 0.3342 | 0.233 | 5 |
Li4Co3Ni2Sb3O16 (mp-763155) | 0.3123 | 0.150 | 5 |
TaTi9Al3Zn23O48 (mp-686614) | 0.2974 | 0.055 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.2966 | 0.054 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6526 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6606 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6638 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6654 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6634 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Si O |
Final Energy/Atom-7.1846 eV |
Corrected Energy-433.2212 eV
-433.2212 eV = -402.3379 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 8.4100 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)