Final Magnetic Moment10.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.739 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.061 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. |
Density4.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + Li4MnCo5O12 |
Band Gap0.199 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] |
---|---|---|---|
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 213.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 264.2 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 181.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 338.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 169.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 169.1 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 232.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 112.7 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 211.3 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 264.2 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 264.2 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 213.9 |
Al (mp-134) | <1 0 0> | <1 0 1> | 232.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 112.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 338.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 56.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 338.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 317.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 281.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 309.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 106.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 317.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 264.2 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 181.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 158.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 169.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 232.1 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 211.3 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 77.4 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 211.3 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 77.4 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 106.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 232.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 211.3 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 264.2 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 264.2 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 264.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 169.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 272.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 272.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 181.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 154.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 106.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 225.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 213.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 264.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 211.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 338.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 169.1 |
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 |
---|---|---|---|
Li(CoO2)2 (mp-771481) | 0.1388 | 0.136 | 3 |
Li(FeO2)2 (mp-771571) | 0.1761 | 0.666 | 3 |
LiCr2O4 (mp-771523) | 0.1352 | 0.088 | 3 |
Zn(AgO2)2 (mvc-4850) | 0.2238 | 0.136 | 3 |
LiTi2O4 (mp-776170) | 0.1542 | 0.042 | 3 |
Li4Mn3Cr5O16 (mp-771517) | 0.1127 | 0.039 | 4 |
Li4Ti3Cr5O16 (mp-771516) | 0.0738 | 0.045 | 4 |
Li2CrFe3O8 (mp-769871) | 0.0933 | 0.938 | 4 |
Li4Co5Ni3O16 (mp-772632) | 0.0861 | 0.118 | 4 |
Li4Mn5Fe3O16 (mp-772481) | 0.1038 | 0.051 | 4 |
Fe3O4 (mp-542433) | 0.3380 | 0.075 | 2 |
Cr3N4 (mp-1014358) | 0.2861 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3283 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.3354 | 0.785 | 2 |
Fe3O4 (mp-715811) | 0.3383 | 0.037 | 2 |
Li4Ti3Fe3(CuO8)2 (mp-763962) | 0.1254 | 0.278 | 5 |
Li4Mn2Cr3Fe3O16 (mp-767201) | 0.1211 | 0.881 | 5 |
Li4Ti3Cr2Co3O16 (mp-770505) | 0.1144 | 0.116 | 5 |
Li4Ti3Cr2Fe3O16 (mp-771902) | 0.0799 | 0.894 | 5 |
Li4Mn2Cr3Co3O16 (mp-763115) | 0.0921 | 0.150 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7132 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7029 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7068 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7086 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7122 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Co O |
Final Energy/Atom-6.1743 eV |
Corrected Energy-198.5301 eV
-198.5301 eV = -172.8809 eV (uncorrected energy) - 14.4126 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)