Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.649 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density4.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2NbV3O8 |
Band Gap1.111 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 222.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 222.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 222.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 272.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 254.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 222.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 272.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 254.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 350.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 222.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 286.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 127.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 272.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 286.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 90.8 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 95.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 159.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 31.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 222.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 222.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 254.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 286.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 286.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 222.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 222.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 222.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 286.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 159.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 222.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 90.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 127.3 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 272.4 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 157.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 286.3 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 127.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 350.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 127.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 286.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 350.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 95.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 159.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 350.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 286.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 286.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 350.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 286.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 222.7 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 254.5 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 286.3 |
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 |
---|---|---|---|
Zn(CuO2)2 (mvc-4675) | 0.0857 | 0.047 | 3 |
Mg(CuO2)2 (mvc-4609) | 0.0867 | 0.096 | 3 |
Fe(CoO2)2 (mp-767034) | 0.0815 | 0.179 | 3 |
Ga2NiO4 (mp-770098) | 0.0841 | 0.546 | 3 |
Mn(CrS2)2 (mp-15974) | 0.0885 | 0.522 | 3 |
Li2V3WO8 (mp-771496) | 0.0263 | 0.001 | 4 |
Li2TiFe3O8 (mp-850231) | 0.0645 | 0.045 | 4 |
Li2MnV3O8 (mp-774093) | 0.0640 | 0.069 | 4 |
Li2Fe3SbO8 (mp-776233) | 0.0522 | 0.008 | 4 |
Li2NbFe3O8 (mp-776115) | 0.0371 | 0.047 | 4 |
Hf3N4 (mp-755988) | 0.1597 | 0.016 | 2 |
Zr3N4 (mp-754381) | 0.1614 | 0.035 | 2 |
In3S4 (mp-556597) | 0.1062 | 0.042 | 2 |
Sn3N4 (mp-16031) | 0.1200 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.1475 | 0.109 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.3691 | 0.897 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.3722 | 0.078 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3322 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3418 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.3649 | 0.035 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Nb_pv V_pv O |
Final Energy/Atom-7.6555 eV |
Corrected Energy-235.5462 eV
Uncorrected energy = -214.3542 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
Corrected energy = -235.5462 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)