Final Magnetic Moment18.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-1.839 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density4.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2MnCo3O8 + LiMnFeO4 |
Band Gap0.000 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 Groupm |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 163.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 229.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 237.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 327.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 172.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 110.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 282.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 158.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 327.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 220.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 163.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 163.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 57.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 163.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 115.0 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 188.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 57.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 115.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 115.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 163.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 57.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 110.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 172.4 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 188.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 158.5 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 282.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 94.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 229.9 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 110.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 317.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 272.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 110.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 229.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 54.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 229.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.0 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 237.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 218.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 172.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 229.9 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 1> | 220.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 115.0 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 237.7 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 317.0 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 327.3 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 327.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 57.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 272.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 188.1 |
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 |
---|---|---|---|
Li4Ti3Fe5O16 (mp-771498) | 0.1285 | 0.145 | 4 |
Li4Cr3Co5O16 (mp-770878) | 0.1172 | 0.119 | 4 |
Li4Mn3Fe5O16 (mp-772388) | 0.1055 | 0.079 | 4 |
Li4Fe3Ni5O16 (mp-773324) | 0.1229 | 0.089 | 4 |
Li2V3FeO8 (mp-775524) | 0.1116 | 0.031 | 4 |
Cr3N4 (mp-1014358) | 0.3238 | 0.059 | 2 |
Ge3N4 (mp-641541) | 0.3169 | 0.207 | 2 |
Si3N4 (mp-641539) | 0.3310 | 0.287 | 2 |
Fe3O4 (mp-650112) | 0.3399 | 0.037 | 2 |
Fe3O4 (mp-542433) | 0.3820 | 0.051 | 2 |
Li6Ti9O20 (mp-768114) | 0.2284 | 0.006 | 3 |
Li(NiO2)2 (mp-771429) | 0.1770 | 0.057 | 3 |
LiMn2O4 (mp-771583) | 0.1693 | 0.022 | 3 |
Li(FeO2)2 (mp-771571) | 0.1589 | 0.102 | 3 |
LiTi2O4 (mp-776170) | 0.2184 | 0.040 | 3 |
Li4V3Cr3(SnO8)2 (mp-777670) | 0.0997 | 0.000 | 5 |
Li4Ti3V3(SnO8)2 (mp-780025) | 0.1018 | 0.017 | 5 |
Li4Fe3Ni3(SnO8)2 (mp-775686) | 0.1174 | 0.031 | 5 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.1091 | 0.130 | 5 |
Li4Cr3Co3(SnO8)2 (mp-778219) | 0.0947 | 0.033 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.3355 | 0.030 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.3382 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.3374 | 0.012 | 6 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.3338 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.3324 | 0.062 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points16 |
U ValuesMn: 3.9 eVCo: 3.32 eV Fe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Fe_pv Co O |
Final Energy/Atom-6.3023 eV |
Corrected Energy-203.8316 eV
-203.8316 eV = -176.4644 eV (uncorrected energy) - 16.1306 eV (MP Advanced Correction) - 11.2366 eV (MP Anion 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)