Final Magnetic Moment5.999 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-2.606 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. |
Density3.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.918 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 64.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 323.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 323.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 259.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 194.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 259.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 64.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 323.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 259.0 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 64.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 323.8 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 259.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 259.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 194.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 259.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 259.0 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 194.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 194.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 259.0 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 259.0 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 259.0 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 194.3 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 323.8 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 323.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 64.8 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 194.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 323.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 259.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 259.0 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 259.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 64.8 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 194.3 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 64.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 194.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 194.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 129.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 323.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 194.3 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 323.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 64.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 64.8 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 64.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 194.3 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 64.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 194.3 |
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 |
---|---|---|---|
YTcN3 (mp-989640) | 0.4501 | 0.021 | 3 |
YReN3 (mp-989628) | 0.4584 | 0.009 | 3 |
MnGeO3 (mp-643577) | 0.4853 | 0.028 | 3 |
CaReN3 (mp-989606) | 0.4703 | 0.000 | 3 |
PRhO4 (mp-28870) | 0.4562 | 0.000 | 3 |
Li3Cu2(SO4)3 (mp-778458) | 0.1951 | 0.045 | 4 |
Li3In2(PO4)3 (mp-6425) | 0.0779 | 0.003 | 4 |
Li3V2(PO4)3 (mp-850900) | 0.2274 | 0.019 | 4 |
Li3P3(WO6)2 (mp-777465) | 0.0962 | 0.021 | 4 |
Li3Ni2(PO4)3 (mp-504228) | 0.1815 | 0.054 | 4 |
VO2 (mp-777469) | 0.6934 | 0.038 | 2 |
VO2 (mvc-6918) | 0.7097 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6120 | 0.387 | 2 |
Li4MnV(PO4)3 (mp-770137) | 0.3376 | 0.026 | 5 |
Li6MnV3(PO4)6 (mp-779201) | 0.2868 | 0.021 | 5 |
Li3MnV(PO4)3 (mp-778788) | 0.2764 | 0.146 | 5 |
Li4MnV(PO4)3 (mp-770136) | 0.2706 | 0.198 | 5 |
Li3MnV(PO4)3 (mp-774297) | 0.3268 | 0.192 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.5838 | 0.085 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5628 | 0.080 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.6124 | 1.367 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5178 | 0.008 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.5651 | 0.778 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Li_sv Mo_pv P O |
Final Energy/Atom-6.9835 eV |
Corrected Energy-308.6367 eV
Uncorrected energy = -279.3407 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-3.202 eV/atom x 4.0 atoms) = -12.8080 eV
Corrected energy = -308.6367 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)