Final Magnetic Moment19.003 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-1.747 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom5.833 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. |
Density4.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2O3 + MnO2 + Fe2O3 + O2 + Li3Fe2CuO6 |
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 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 195.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 111.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 238.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 164.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 238.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 335.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 223.5 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 114.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 335.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 223.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 164.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 119.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 279.4 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 246.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 178.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 279.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 238.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 297.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 119.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 178.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 238.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 238.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 238.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 164.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 279.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 167.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 59.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 195.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 119.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 59.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 119.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 293.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 297.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 255.3 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 195.3 |
Au (mp-81) | <1 0 0> | <0 0 1> | 178.6 |
Au (mp-81) | <1 1 0> | <0 0 1> | 119.1 |
Au (mp-81) | <1 1 1> | <0 0 1> | 59.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 164.4 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 279.4 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 238.1 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 279.4 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 279.4 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 223.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 293.0 |
C (mp-48) | <0 0 1> | <1 0 0> | 279.4 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 293.0 |
WSe2 (mp-1821) | <0 0 1> | <0 1 1> | 114.4 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 178.6 |
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) | 0.1224 | 0.665 | 3 |
Mn19Fe17O48 (mp-706492) | 0.2001 | 0.068 | 3 |
Ca(MoO2)2 (mvc-10204) | 0.2025 | 0.661 | 3 |
Mn2NiO4 (mp-690543) | 0.1971 | 0.041 | 3 |
Co2SnO4 (mp-706412) | 0.1830 | 0.053 | 3 |
Li4Ti3Fe5O16 (mp-771498) | 0.1055 | 0.433 | 4 |
Li4Mn3Fe5O16 (mp-772388) | 0.0726 | 0.048 | 4 |
Li4Ti3V5O16 (mp-777694) | 0.1022 | 0.073 | 4 |
Li4Cr3Sn5O16 (mp-773182) | 0.1099 | 0.028 | 4 |
Li4Cr3Fe5O16 (mp-772464) | 0.1038 | 0.899 | 4 |
Fe3O4 (mp-715491) | 0.3111 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.3014 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.2791 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.3112 | 0.785 | 2 |
Fe3O4 (mp-715811) | 0.3139 | 0.037 | 2 |
Li4Mn3Fe3(NiO8)2 (mp-769561) | 0.0894 | 0.064 | 5 |
Li4Ti3Fe3(NiO8)2 (mp-851004) | 0.0845 | 0.225 | 5 |
Li4Ti3Cr3(FeO8)2 (mp-776639) | 0.1018 | 0.061 | 5 |
Li4Ti3Fe2Co3O16 (mp-763107) | 0.1031 | 0.048 | 5 |
Li4Mn3Cr2Fe3O16 (mp-849471) | 0.1003 | 0.852 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7131 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7009 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7070 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7095 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7121 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Fe_pv Cu_pv O |
Final Energy/Atom-6.1545 eV |
Corrected Energy-195.0890 eV
Uncorrected energy = -172.3250 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.668 eV/atom x 3.0 atoms) = -5.0040 eV
Composition-based energy adjustment (-2.256 eV/atom x 3.0 atoms) = -6.7680 eV
Corrected energy = -195.0890 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)