Final Magnetic Moment35.006 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-2.567 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density3.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn3(PO4)2 + LiMnPO4 |
Band Gap2.985 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 270.5 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 277.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 113.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 277.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 113.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 -1 0> | 258.4 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 316.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 270.5 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 237.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 -1 -1> | 290.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 143.4 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 172.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 237.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 316.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 310.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 316.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 310.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 237.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 113.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 270.5 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 258.4 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 113.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.4 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 316.5 |
BN (mp-984) | <0 0 1> | <1 -1 1> | 212.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 310.3 |
BN (mp-984) | <1 0 1> | <1 -1 0> | 258.4 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 316.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 270.5 |
MoS2 (mp-1434) | <1 0 1> | <1 -1 1> | 212.7 |
Al (mp-134) | <1 1 1> | <1 1 0> | 113.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 316.0 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 237.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 113.0 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 324.6 |
Ni (mp-23) | <1 1 0> | <1 1 -1> | 104.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 316.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 310.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 316.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 316.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 186.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 -1> | 277.9 |
Ni (mp-23) | <1 1 1> | <0 1 -1> | 277.9 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 216.4 |
InSb (mp-20012) | <1 1 0> | <1 0 -1> | 316.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 216.4 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 316.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 219.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 186.2 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 186.2 |
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 |
---|---|---|---|
Ni4(PO4)3 (mp-778760) | 0.6316 | 0.051 | 3 |
Mn2PO5 (mp-770532) | 0.6477 | 0.039 | 3 |
Mn4(PO4)3 (mp-540522) | 0.5284 | 0.035 | 3 |
Mg3(PO4)2 (mp-554171) | 0.6514 | 0.030 | 3 |
Ca3(AlN2)2 (mp-29820) | 0.6175 | 0.000 | 3 |
LiCr4(PO4)3 (mp-779350) | 0.4878 | 0.079 | 4 |
Li6Mn9(PO4)8 (mp-31962) | 0.4946 | 0.049 | 4 |
Li6Ni9(PO4)8 (mp-766747) | 0.5246 | 0.064 | 4 |
LiMn5P3O13 (mp-762783) | 0.5149 | 0.058 | 4 |
LiFe5P3O13 (mp-762666) | 0.5004 | 0.377 | 4 |
Li5Mn3Cu2(PO4)6 (mp-777701) | 0.6604 | 0.197 | 5 |
KFeCo3(PO4)3 (mp-641497) | 0.5671 | 0.170 | 5 |
Li2MnPO4F (mp-777200) | 0.6552 | 0.206 | 5 |
Li7FeP4O14F (mp-762690) | 0.6590 | 0.126 | 5 |
Mn2Cu5P4(HO9)2 (mp-745163) | 0.6531 | 0.015 | 5 |
Li2MnVP2(HO5)2 (mp-849445) | 0.6937 | 0.015 | 6 |
Li2MnVP2(HO5)2 (mp-849423) | 0.6979 | 0.027 | 6 |
Li2MnVP2(HO5)2 (mp-778728) | 0.7003 | 0.047 | 6 |
Li2MnVP2(HO5)2 (mp-777149) | 0.6948 | 0.027 | 6 |
Li2MnVP2(HO5)2 (mp-849682) | 0.7086 | 0.127 | 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-7.3081 eV |
Corrected Energy-327.7942 eV
Uncorrected energy = -299.6302 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.668 eV/atom x 7.0 atoms) = -11.6760 eV
Corrected energy = -327.7942 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)