Final Magnetic Moment5.000 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-2.434 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.244 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 175.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 311.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 249.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 249.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 311.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 205.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 311.5 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 175.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 175.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 186.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 311.5 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 256.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 205.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 186.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 186.9 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 311.5 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 171.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 205.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 171.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 205.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 293.1 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 186.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 124.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 62.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 175.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 311.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 205.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 249.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 234.5 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 240.5 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 1> | 256.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 124.6 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 256.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 124.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 62.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 311.5 |
C (mp-66) | <1 0 0> | <0 1 1> | 256.6 |
C (mp-66) | <1 1 0> | <0 1 0> | 175.9 |
C (mp-66) | <1 1 1> | <0 1 0> | 175.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 234.5 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 186.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 58.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 249.2 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 171.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 175.9 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 175.9 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 249.2 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 311.5 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 186.9 |
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 |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.1521 | 0.666 | 3 |
Co7(SbO6)2 (mp-705595) | 0.2158 | 0.000 | 3 |
LiTi2O4 (mp-776170) | 0.2008 | 0.042 | 3 |
Mn2NiO4 (mp-690543) | 0.2240 | 0.041 | 3 |
Li2V3TeO8 (mp-780808) | 0.1507 | 0.042 | 4 |
Li4Mn3Fe5O16 (mp-772388) | 0.1477 | 0.048 | 4 |
Li4Ti3V5O16 (mp-777694) | 0.1332 | 0.073 | 4 |
Li2Fe3SnO8 (mp-773163) | 0.1496 | 0.328 | 4 |
Li4Cr3Fe5O16 (mp-772464) | 0.1229 | 0.899 | 4 |
Fe3O4 (mp-715491) | 0.2958 | 0.017 | 2 |
Ge3N4 (mp-641541) | 0.3115 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.3009 | 0.075 | 2 |
Cr3N4 (mp-1014358) | 0.3003 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.2797 | 0.060 | 2 |
Li4V3Fe3(SnO8)2 (mp-776806) | 0.0879 | 0.022 | 5 |
Li4Cr3Fe3(SnO8)2 (mp-775073) | 0.0812 | 1.088 | 5 |
Li4V3Cr3(SnO8)2 (mp-777670) | 0.1027 | 0.000 | 5 |
Li4Fe3Co3(SnO8)2 (mp-793779) | 0.1106 | 0.072 | 5 |
Li4Cr3Ni3(SbO8)2 (mp-774232) | 0.1247 | 0.031 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7092 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6984 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7018 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7042 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7057 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Sn_d O |
Final Energy/Atom-7.0054 eV |
Corrected Energy-217.4808 eV
-217.4808 eV = -196.1522 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.0920 eV (MP Advanced 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)