Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.550 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.231 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. |
Density2.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn2O4 + Li2Si2O5 + Mn7SiO12 + SiO2 |
Band Gap1.265 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 319.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 90.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 212.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 159.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 90.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 53.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 266.0 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 202.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 212.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 159.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 90.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 109.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 90.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 53.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 319.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 159.6 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 202.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 53.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 202.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 319.2 |
Mg (mp-153) | <1 1 0> | <1 0 -1> | 202.2 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 212.8 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 90.7 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 159.6 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 90.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 90.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 319.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 266.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 272.2 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 212.8 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 90.7 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 212.8 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 212.8 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 53.2 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 266.0 |
Si (mp-149) | <1 0 0> | <1 0 0> | 90.7 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 266.0 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 159.6 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 159.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 319.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 266.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 159.6 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 90.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 272.2 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 1> | 162.3 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 212.8 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 106.4 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 181.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 266.0 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 53.2 |
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 |
---|---|---|---|
Cr5(Si2O7)2 (mp-767345) | 0.6191 | 0.100 | 3 |
Mg3(AsO4)2 (mp-770734) | 0.6302 | 0.065 | 3 |
Cu3(AsO4)2 (mp-540858) | 0.6276 | 0.004 | 3 |
RbFe5O8 (mp-770482) | 0.5828 | 0.351 | 3 |
Cu2SeO4 (mp-578931) | 0.6553 | 0.014 | 3 |
Li3Co2Si3O10 (mp-764463) | 0.2982 | 0.178 | 4 |
LiNiPO4 (mp-766651) | 0.4665 | 0.083 | 4 |
LiFeSiO4 (mp-762686) | 0.4656 | 0.088 | 4 |
LiNiPO4 (mp-772673) | 0.4840 | 0.058 | 4 |
LiCr2(PO4)2 (mp-767147) | 0.4609 | 0.109 | 4 |
LiFe3SiPO8 (mp-743761) | 0.7202 | 0.221 | 5 |
NaLiZnP2O7 (mp-676483) | 0.6723 | 0.002 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Si O |
Final Energy/Atom-7.1088 eV |
Corrected Energy-262.1096 eV
Uncorrected energy = -241.6976 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -262.1096 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)