Final Magnetic Moment2.000 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-2.578 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density2.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn(PO3)2 + LiPO3 |
Band Gap4.176 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 119.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 264.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 351.9 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 243.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 204.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 308.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 220.0 |
BN (mp-984) | <1 1 0> | <0 1 0> | 176.0 |
BN (mp-984) | <1 1 1> | <0 1 0> | 176.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 220.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 264.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 272.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 351.9 |
Al (mp-134) | <1 1 1> | <0 1 0> | 220.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 220.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 68.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 220.0 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 351.9 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 147.0 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 230.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 351.9 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 220.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 230.6 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 308.0 |
MgO (mp-1265) | <1 1 1> | <0 1 1> | 243.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 220.0 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 308.0 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 132.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 115.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 204.7 |
C (mp-66) | <1 1 0> | <0 1 0> | 220.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 351.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 220.0 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 220.0 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 243.5 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 204.7 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 220.0 |
KP(HO2)2 (mp-23959) | <1 0 1> | <0 0 1> | 136.5 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 264.0 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 308.0 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 204.7 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 308.0 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 351.9 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 220.0 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 308.0 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 308.0 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 220.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 -1> | 127.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 308.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 264.0 |
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 |
---|---|---|---|
Mn3(P2O7)2 (mp-706469) | 0.5073 | 0.059 | 3 |
Fe(PO3)3 (mp-697756) | 0.4895 | 0.045 | 3 |
Co(PO3)3 (mp-31564) | 0.4976 | 0.113 | 3 |
Mn2P3O10 (mp-31981) | 0.5243 | 0.030 | 3 |
Cr6P7O24 (mp-705405) | 0.5026 | 0.021 | 3 |
LiNi2(PO3)5 (mp-861180) | 0.2942 | 0.110 | 4 |
LiFe(PO3)3 (mp-699324) | 0.4228 | 0.145 | 4 |
LiCr(PO3)3 (mp-779895) | 0.4401 | 0.186 | 4 |
LiFe(PO3)3 (mp-540313) | 0.4302 | 0.145 | 4 |
LiMn2(PO3)5 (mp-689938) | 0.4423 | 0.455 | 4 |
NaLiCu(PO3)3 (mp-775900) | 0.5914 | 0.087 | 5 |
RbLiV(PO4)2 (mp-764302) | 0.5542 | 0.057 | 5 |
CaAl2Si4(H2O7)2 (mp-706640) | 0.6031 | 0.279 | 5 |
KEu2Si4O10F (mp-561529) | 0.5938 | 0.000 | 5 |
NaZnFe2(PO4)3 (mp-566178) | 0.6167 | 0.418 | 5 |
KNaZr2Be(PO4)4 (mp-684950) | 0.7258 | 0.936 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6809 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.7224 | 0.000 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.7060 | 0.025 | 6 |
CsFeBP2HO9 (mp-761395) | 0.7313 | 0.118 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-7.2588 eV |
Corrected Energy-361.1874 eV
Uncorrected energy = -333.9054 eV
Composition-based energy adjustment (-0.687 eV/atom x 30.0 atoms) = -20.6100 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -361.1874 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)