Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.664 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density2.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Cr2(PO4)3 |
Band Gap3.147 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 167.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 129.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 297.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.9 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 215.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 259.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 297.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 297.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 297.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 212.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 107.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 129.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 107.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 148.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 259.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 74.5 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 107.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 148.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 297.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 129.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 297.8 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 215.3 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 297.8 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 212.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 74.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 -1> | 107.6 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 181.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 223.4 |
C (mp-66) | <1 1 0> | <1 0 -1> | 107.6 |
C (mp-66) | <1 1 1> | <1 0 0> | 223.4 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 259.0 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 129.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 74.5 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 148.9 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 148.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 259.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 129.5 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 107.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 74.5 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 129.5 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 259.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 212.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 -1> | 215.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 297.8 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 148.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 259.0 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 -1> | 215.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 297.8 |
Si (mp-149) | <1 0 0> | <1 0 0> | 148.9 |
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 |
---|---|---|---|
CaTcN3 (mp-989634) | 0.6384 | 0.012 | 3 |
LaWN3 (mp-989633) | 0.6352 | 0.011 | 3 |
LaMoN3 (mp-989631) | 0.6468 | 0.000 | 3 |
SrReN3 (mp-989623) | 0.6097 | 0.000 | 3 |
Na2W2O7 (mp-25800) | 0.6394 | 0.021 | 3 |
Li3Fe2(PO4)3 (mp-705329) | 0.2804 | 0.266 | 4 |
Li3V2(PO4)3 (mp-705293) | 0.2663 | 0.040 | 4 |
Li3Mo2(PO4)3 (mp-32107) | 0.2693 | 0.091 | 4 |
Li3Ti2(PO4)3 (mp-757671) | 0.1572 | 0.068 | 4 |
Li3Cr2(PO4)3 (mp-697753) | 0.2927 | 0.017 | 4 |
Li6MnV3(PO4)6 (mp-764743) | 0.3203 | 0.048 | 5 |
Li7Cr3Fe(PO4)6 (mp-780107) | 0.5077 | 1.539 | 5 |
Li3MnV(PO4)3 (mp-779371) | 0.2662 | 0.117 | 5 |
Li3MnV(PO4)3 (mp-779177) | 0.3313 | 0.055 | 5 |
Na3Zr2Si2PO12 (mp-677437) | 0.5017 | 0.018 | 5 |
Li4Mn2CrNi3(PO4)6 (mp-775171) | 0.5728 | 0.085 | 6 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.5665 | 0.086 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5721 | 0.080 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.5702 | 0.101 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.5595 | 0.778 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P O |
Final Energy/Atom-7.0740 eV |
Corrected Energy-307.8681 eV
-307.8681 eV = -282.9612 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 8.0520 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)