Final Magnetic Moment5.999 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-2.368 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density3.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 + LiPO3 + O2 |
Band Gap1.060 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/c [14] |
Hall-P 2ybc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 141.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 282.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 282.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 172.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 141.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 100.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 282.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 211.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 141.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 97.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 172.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 122.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 282.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 282.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 70.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 97.8 |
BN (mp-984) | <1 1 1> | <0 1 1> | 241.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 293.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 120.6 |
Al (mp-134) | <1 0 0> | <0 1 0> | 97.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 172.6 |
C (mp-66) | <1 1 0> | <0 1 0> | 195.6 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 195.6 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 122.4 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 141.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 282.1 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 293.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 70.5 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 97.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 70.5 |
InP (mp-20351) | <1 1 1> | <0 1 1> | 120.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 -1> | 140.3 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 -1> | 100.6 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 282.1 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 293.5 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 100.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 282.1 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 195.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 -1> | 100.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 282.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 282.1 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 282.1 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 0> | 293.5 |
PbS (mp-21276) | <1 1 1> | <0 1 1> | 120.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 70.5 |
Au (mp-81) | <1 1 0> | <0 1 0> | 97.8 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 97.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 211.6 |
WS2 (mp-224) | <1 1 0> | <0 1 1> | 241.2 |
WS2 (mp-224) | <1 1 1> | <0 1 1> | 241.2 |
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 |
---|---|---|---|
Co5(P3O11)2 (mp-31617) | 0.5123 | 0.031 | 3 |
Cr5(PO4)4 (mp-540446) | 0.5319 | 0.007 | 3 |
Fe5(P3O11)2 (mp-31872) | 0.4231 | 0.366 | 3 |
Mn5(P3O11)2 (mp-31954) | 0.4761 | 0.065 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.5198 | 0.366 | 3 |
Li3Mn4(PO4)6 (mp-767614) | 0.2618 | 0.024 | 4 |
LiMn2(PO4)3 (mp-32004) | 0.1421 | 0.023 | 4 |
LiSn2(PO4)3 (mp-554917) | 0.2446 | 0.001 | 4 |
LiMn2(PO4)3 (mp-697792) | 0.2611 | 0.051 | 4 |
LiMn2(PO4)3 (mp-31996) | 0.2605 | 0.009 | 4 |
MoO2 (mvc-6944) | 0.7494 | 0.387 | 2 |
Li2MnV(PO4)3 (mp-771372) | 0.4033 | 0.240 | 5 |
Li2MnV(PO4)3 (mp-770134) | 0.3983 | 0.028 | 5 |
LiMgAl3(SeO4)6 (mp-532676) | 0.3683 | 0.010 | 5 |
ZrCrCu2(PO4)3 (mp-743605) | 0.3907 | 0.145 | 5 |
LiMnV(PO4)3 (mp-770143) | 0.4013 | 0.104 | 5 |
LiVCrP2(O4F)2 (mp-767689) | 0.3986 | 0.186 | 6 |
LiVFeP2(O4F)2 (mp-777635) | 0.3869 | 0.026 | 6 |
LiVCrP2(O4F)2 (mp-868574) | 0.3787 | 0.006 | 6 |
LiVCrP2(O4F)2 (mp-767223) | 0.3784 | 0.108 | 6 |
LiVCrP2(O4F)2 (mp-765305) | 0.4182 | 0.139 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6715 | 0.068 | 7 |
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-7.0374 eV |
Corrected Energy-553.8527 eV
-553.8527 eV = -506.6960 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 13.4468 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)