Final Magnetic Moment9.018 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-2.579 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density3.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSbPO4 + CrPO4 + Li3PO4 |
Band Gap1.861 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 207.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 193.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 227.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 69.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 276.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 322.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 276.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 323.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 151.7 |
KCl (mp-23193) | <1 0 0> | <1 -1 -1> | 123.1 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 227.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 69.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 322.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 151.9 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 75.9 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 227.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 69.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 245.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 227.5 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 227.5 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 303.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 193.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 257.9 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 207.3 |
BN (mp-984) | <1 0 1> | <0 1 1> | 303.3 |
BN (mp-984) | <1 1 0> | <1 1 1> | 69.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 276.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 303.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 69.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 324.6 |
YVO4 (mp-19133) | <1 0 1> | <0 1 -1> | 209.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 227.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 207.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 276.4 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 276.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 303.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 322.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 227.5 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 207.3 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 207.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 69.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 69.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 -1> | 209.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 322.3 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 303.7 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 207.3 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 128.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 276.4 |
Al (mp-134) | <1 0 0> | <1 1 -1> | 245.5 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 322.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2PO5 (mp-770540) | 0.5748 | 0.018 | 3 |
Cr5(PO4)4 (mp-540446) | 0.5379 | 0.007 | 3 |
Mn4(PO4)3 (mp-540522) | 0.5969 | 0.035 | 3 |
Mg2V2O7 (mp-32500) | 0.6113 | 0.000 | 3 |
Cr5(PO4)4 (mp-775246) | 0.5462 | 0.007 | 3 |
Li5Mn5(PO4)6 (mp-773716) | 0.4181 | 0.243 | 4 |
Li3Mn2(PO4)3 (mp-851281) | 0.3929 | 0.216 | 4 |
Li3Cr2(PO4)3 (mp-31672) | 0.4110 | 0.045 | 4 |
Li2Fe2(PO4)3 (mp-773358) | 0.4184 | 0.210 | 4 |
Li5Fe5(PO4)6 (mp-773169) | 0.4011 | 0.052 | 4 |
Li6Cr3Ni(PO4)6 (mp-761533) | 0.2089 | 0.036 | 5 |
Li6V3Ni(PO4)6 (mp-771653) | 0.1987 | 0.042 | 5 |
Li6Cr3Cu(PO4)6 (mp-775604) | 0.2079 | 0.045 | 5 |
Li6MnV3(PO4)6 (mp-763723) | 0.2106 | 0.164 | 5 |
Li6Fe3Sn(PO4)6 (mp-778734) | 0.2247 | 0.184 | 5 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.2746 | 3.892 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.2967 | 3.909 | 6 |
Li4Mn2NbNi3(PO4)6 (mp-776611) | 0.2999 | 0.101 | 6 |
Li4V3Cr2Co(PO4)6 (mp-771298) | 0.3237 | 0.122 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.2930 | 0.101 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Sb P O |
Final Energy/Atom-6.9013 eV |
Corrected Energy-298.5371 eV
Uncorrected energy = -276.0521 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.999 eV/atom x 3.0 atoms) = -5.9970 eV
Corrected energy = -298.5371 eV
|
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)