Final Magnetic Moment0.333 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-2.380 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.085 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. |
Density4.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2V3CoO8 + LiNbO3 + CoO |
Band Gap1.467 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) | <1 0 1> | <0 0 1> | 124.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 233.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 101.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 171.3 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 119.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 175.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 248.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 248.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 203.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 292.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 203.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 203.3 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 186.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 310.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 310.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 175.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 124.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 62.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 175.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 265.8 |
BN (mp-984) | <1 1 0> | <0 1 1> | 238.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 186.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 310.1 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 256.9 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 203.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 248.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 233.8 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 238.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 233.8 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 310.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 186.0 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 256.9 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 124.0 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 256.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 124.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 62.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 310.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 310.1 |
C (mp-66) | <1 0 0> | <1 0 1> | 256.9 |
C (mp-66) | <1 1 0> | <0 1 1> | 238.2 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 101.7 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 171.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 175.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 175.4 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 248.1 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 248.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 175.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 292.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 248.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 116.9 |
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 |
---|---|---|---|
Li7W5O16 (mp-771579) | 0.2740 | 0.031 | 3 |
Ca(CoO2)2 (mvc-5503) | 0.2988 | 0.266 | 3 |
Li5Co7O16 (mp-771191) | 0.3061 | 0.136 | 3 |
Ca(WO2)2 (mvc-10486) | 0.2976 | 0.499 | 3 |
Mg(SnO2)2 (mvc-9750) | 0.2871 | 0.242 | 3 |
Li7Mn3(WO8)2 (mp-771587) | 0.1838 | 0.107 | 4 |
Li4Ti5Ni3O16 (mp-771465) | 0.2057 | 0.179 | 4 |
Li4Ti5Fe3O16 (mp-777591) | 0.1919 | 0.202 | 4 |
Li4Ti5Co3O16 (mp-777046) | 0.1892 | 0.106 | 4 |
Li4Ti5V3O16 (mp-774230) | 0.1964 | 0.026 | 4 |
Fe3O4 (mp-715491) | 0.4742 | 0.017 | 2 |
Si3N4 (mp-641539) | 0.4249 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3885 | 0.208 | 2 |
Cr3N4 (mp-1014358) | 0.4530 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.4517 | 0.060 | 2 |
Li4Ti3Nb2Co3O16 (mp-776800) | 0.1386 | 0.023 | 5 |
Li4Ti3Nb2Ni3O16 (mp-771559) | 0.1200 | 0.015 | 5 |
Li4Ti2V3Co3O16 (mp-761998) | 0.1401 | 0.184 | 5 |
Li4Nb2V3Ni3O16 (mp-777087) | 0.1007 | 0.024 | 5 |
Li4Ti3Mn3Nb2O16 (mp-776061) | 0.1478 | 0.042 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6593 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.6717 | 0.028 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6663 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6724 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6660 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Nb_pv V_pv Co O |
Final Energy/Atom-7.1227 eV |
Corrected Energy-221.3397 eV
-221.3397 eV = -199.4351 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.6680 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)