Final Magnetic Moment7.009 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-2.360 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density5.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2WO6 + Li2WO4 + LiVO2 + W |
Band Gap1.500 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 218.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 218.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 332.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 332.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 218.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 235.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 218.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 280.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 280.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 332.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 266.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 218.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 101.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 133.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 266.1 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 332.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 203.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 218.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 280.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 280.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 294.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 332.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 332.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 218.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 249.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 199.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 155.7 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 203.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 280.3 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 93.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 155.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 124.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 124.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 249.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 342.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 218.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 280.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 31.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 93.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 280.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 218.0 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 213.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 235.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 218.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 294.0 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 203.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 249.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 203.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 280.3 |
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) | 0.1801 | 0.665 | 3 |
LiCr2O4 (mp-771523) | 0.1977 | 0.088 | 3 |
Co7(SbO6)2 (mp-705595) | 0.2118 | 0.000 | 3 |
LiTi2O4 (mp-776170) | 0.1328 | 0.042 | 3 |
Co2SnO4 (mp-706412) | 0.2223 | 0.053 | 3 |
Li2Cr3WO8 (mp-775271) | 0.0856 | 0.056 | 4 |
Li2NbV3O8 (mp-777682) | 0.1090 | 0.000 | 4 |
Li2Cr3SbO8 (mp-772283) | 0.1191 | 0.003 | 4 |
Li2Fe3SbO8 (mp-772280) | 0.1120 | 0.000 | 4 |
Li2V3SbO8 (mp-774145) | 0.0889 | 0.010 | 4 |
Fe3O4 (mp-715491) | 0.3008 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.3107 | 0.075 | 2 |
Mn3N4 (mp-1080204) | 0.3169 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.2483 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.2965 | 0.060 | 2 |
Li4V3Cr3(SbO8)2 (mp-777249) | 0.0889 | 0.037 | 5 |
Li2Cr2FeSbO8 (mp-861530) | 0.0934 | 4.856 | 5 |
Li4Fe3Co3(SbO8)2 (mp-762171) | 0.1182 | 6.482 | 5 |
Li4V3Cr3(WO8)2 (mp-772356) | 0.0688 | 0.006 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.1059 | 6.495 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6689 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6582 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6636 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6658 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6662 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv V_pv W_pv O |
Final Energy/Atom-7.2592 eV |
Corrected Energy-233.3252 eV
Uncorrected energy = -203.2572 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.700 eV/atom x 6.0 atoms) = -10.2000 eV
Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV
Corrected energy = -233.3252 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)