Final Magnetic Moment0.002 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-2.149 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density5.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn3O4 + Li2SnO3 + SnO2 |
Band Gap0.008 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 MauguinCm [8] |
HallC 2y |
Point Group1 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 333.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 182.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 333.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 266.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 266.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 266.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 303.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 333.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 303.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 274.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 303.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 242.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 200.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 303.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 333.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 266.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 266.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 133.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 216.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 242.6 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 333.3 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 266.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 66.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 333.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 91.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 274.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 216.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 182.0 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 266.6 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 333.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 182.0 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 200.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 303.3 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 216.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 266.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 333.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 266.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 266.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 66.7 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 91.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 242.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 303.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 216.4 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 333.3 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 333.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 66.7 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 60.7 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 333.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 303.3 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 303.3 |
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 |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.1830 | 0.074 | 3 |
LiCr2O4 (mp-771523) | 0.2251 | 0.038 | 3 |
Ca(AgO2)2 (mvc-5243) | 0.2278 | 0.235 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.1780 | 0.222 | 3 |
Co2RuO4 (mp-767177) | 0.2158 | 0.390 | 3 |
Li4Mn5Cr3O16 (mp-772402) | 0.1592 | 0.054 | 4 |
Li4Mn3Fe5O16 (mp-772388) | 0.1453 | 0.049 | 4 |
Li4Cr3Sn5O16 (mp-773182) | 0.1580 | 0.028 | 4 |
Li4Mn5Ni3O16 (mp-769859) | 0.1426 | 0.060 | 4 |
Li4Fe5Cu3O16 (mp-771929) | 0.1407 | 0.069 | 4 |
Cr3N4 (mp-1014358) | 0.2719 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3143 | 0.057 | 2 |
Fe3O4 (mp-715558) | 0.3369 | 0.076 | 2 |
Fe3O4 (mp-716052) | 0.3339 | 0.073 | 2 |
Fe3O4 (mp-715811) | 0.3374 | 0.076 | 2 |
Li4Ti3V3(SnO8)2 (mp-780025) | 0.1481 | 0.030 | 5 |
Li4Mn3Cr2Cu3O16 (mp-868379) | 0.1511 | 0.084 | 5 |
Li4V3Cr3(FeO8)2 (mp-773698) | 0.1415 | 0.597 | 5 |
Li4Ti3Co2Sn3O16 (mp-776866) | 0.1508 | 0.088 | 5 |
Li4Mn2Co3Cu3O16 (mp-763126) | 0.1435 | 0.124 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6808 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6668 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6738 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6758 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6800 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Sn_d O |
Final Energy/Atom-6.3652 eV |
Corrected Energy-389.0115 eV
-389.0115 eV = -356.4531 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 10.0851 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)