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-2.685 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density3.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO2 + CoF2 + LiF |
Band Gap1.291 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 -1> | 299.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 176.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 352.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.0 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 199.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 140.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 316.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 100.0 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 249.9 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 172.3 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 238.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 153.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 214.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 186.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 142.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 211.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 316.9 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 214.3 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 255.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 316.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 249.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 140.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 172.3 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 149.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 140.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 176.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 100.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 140.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 70.4 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 349.9 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 249.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 305.0 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 100.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 70.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 176.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 204.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 159.1 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 285.8 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 310.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 153.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 159.1 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 186.1 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 186.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 35.2 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 50.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 61.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 316.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 281.7 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 249.9 |
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 |
---|---|---|---|
Al2NiO4 (mp-705646) | 0.2026 | 0.010 | 3 |
Al2NiO4 (mp-705593) | 0.1993 | 0.012 | 3 |
Mg2TiO4 (mp-677628) | 0.2007 | 0.004 | 3 |
Mn2NiO4 (mp-690543) | 0.1987 | 0.041 | 3 |
Co2SnO4 (mp-706412) | 0.2044 | 0.019 | 3 |
Li5Mn2Fe17O32 (mp-777733) | 0.1695 | 0.070 | 4 |
Li5Fe7O3F13 (mp-851009) | 0.1821 | 0.053 | 4 |
Li4Cr3Sn5O16 (mp-773182) | 0.1835 | 0.028 | 4 |
Li3Zn(Fe5O8)4 (mp-771780) | 0.1695 | 0.067 | 4 |
Li5Co7O3F13 (mp-849472) | 0.1632 | 0.053 | 4 |
Fe3O4 (mp-715491) | 0.3010 | 0.015 | 2 |
Fe3O4 (mp-650112) | 0.2923 | 0.057 | 2 |
Fe3O4 (mp-31770) | 0.3094 | 0.015 | 2 |
Fe3O4 (mp-715558) | 0.3101 | 0.076 | 2 |
Fe3O4 (mp-716052) | 0.3118 | 0.073 | 2 |
Li4Fe3Cu3(SbO8)2 (mp-764385) | 0.1922 | 0.034 | 5 |
Li4Ti3Cr3(WO8)2 (mp-773537) | 0.2006 | 0.043 | 5 |
Li4Ti3Cr3(FeO8)2 (mp-776639) | 0.1957 | 0.597 | 5 |
Li4Ti3Fe2Co3O16 (mp-763107) | 0.1964 | 0.052 | 5 |
Li4Ti3Mn2Cr3O16 (mp-778223) | 0.1937 | 0.055 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6930 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6973 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7039 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7017 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7021 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co O F |
Final Energy/Atom-4.9916 eV |
Corrected Energy-148.6648 eV
-148.6648 eV = -139.7642 eV (uncorrected energy) - 7.4960 eV (MP Advanced Correction) - 1.4046 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)