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 OrderingNM |
Formation Energy / Atom-2.895 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density2.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiTi2(PO4)3 + VPO5 + TiP2O7 |
Band Gap1.241 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 [146] |
HallR 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 320.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 320.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 192.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 192.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 256.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 320.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 192.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 64.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 192.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 128.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 192.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 256.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 320.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 192.3 |
C (mp-66) | <1 1 1> | <1 0 1> | 197.3 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 192.3 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 320.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 320.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 256.4 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 64.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 320.5 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 256.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 64.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 256.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 64.1 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 192.3 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 64.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 192.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 256.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 256.4 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 192.3 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 64.1 |
C (mp-48) | <1 1 0> | <1 0 1> | 197.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 256.4 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 256.4 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 256.4 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 192.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 192.3 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 1> | 197.3 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 256.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 320.5 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 320.5 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 192.3 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 320.5 |
ZnO (mp-2133) | <0 0 1> | <1 0 1> | 197.3 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 320.5 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 192.3 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 64.1 |
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 |
---|---|---|---|
Mo2(PO4)3 (mp-32055) | 0.4733 | 0.013 | 3 |
Cr3(FeO6)2 (mp-776667) | 0.4725 | 0.000 | 3 |
Fe2(PO4)3 (mp-31866) | 0.4393 | 0.451 | 3 |
Cr2(PO4)3 (mp-540294) | 0.4612 | 0.076 | 3 |
Mo2(PO4)3 (mp-704253) | 0.4423 | 0.001 | 3 |
NaTi2(PO4)3 (mp-6761) | 0.1638 | 0.000 | 4 |
NaHf2(PO4)3 (mp-40161) | 0.2593 | 0.000 | 4 |
NaZr2(AsO4)3 (mp-553912) | 0.2293 | 0.000 | 4 |
CaTi4(PO4)6 (mp-16831) | 0.1890 | 0.000 | 4 |
NaMo2(PO4)3 (mp-558161) | 0.2376 | 0.003 | 4 |
Cr5O12 (mp-773920) | 0.5321 | 0.000 | 2 |
Mo4O11 (mp-622101) | 0.6702 | 0.018 | 2 |
Mo5O14 (mp-561240) | 0.7173 | 0.020 | 2 |
Mo4O11 (mp-565865) | 0.6645 | 0.026 | 2 |
V5O12 (mp-778252) | 0.5502 | 0.024 | 2 |
CaTi2Fe2(PO4)6 (mvc-11942) | 0.1531 | 0.210 | 5 |
LiVSn3(PO4)6 (mp-770969) | 0.1802 | 0.024 | 5 |
LiTi3Sb(PO4)6 (mp-766098) | 0.1069 | 0.005 | 5 |
KMgIn(MoO4)3 (mp-698655) | 0.1827 | 0.000 | 5 |
LiTi3Nb(PO4)6 (mp-757758) | 0.0949 | 0.013 | 5 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.4185 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.3780 | 0.001 | 6 |
NaLiTiAl(PO4)3 (mp-776520) | 0.5301 | 0.023 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.4191 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.4150 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv V_pv P O |
Final Energy/Atom-7.6766 eV |
Corrected Energy-287.2182 eV
-287.2182 eV = -268.6813 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 1.6820 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)