Final Magnetic Moment17.004 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-2.585 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density2.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Mn3(PO4)4 + LiMnPO4 + Li3PO4 |
Band Gap0.184 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 -1> | 210.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 269.7 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 242.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 202.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 205.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 248.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 310.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 230.0 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 224.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 310.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 269.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 230.0 |
CdS (mp-672) | <0 0 1> | <1 -1 -1> | 258.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 230.0 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 312.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 230.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 230.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 153.4 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 306.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 310.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 186.4 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 76.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 273.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 273.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 269.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 67.4 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 312.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 205.2 |
BN (mp-984) | <1 1 1> | <1 0 1> | 308.8 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 69.6 |
BN (mp-984) | <0 0 1> | <1 1 1> | 208.8 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 210.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 310.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 306.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 269.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 230.0 |
TeO2 (mp-2125) | <0 0 1> | <1 -1 0> | 224.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 -1> | 121.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 230.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 248.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 234.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 186.4 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 312.2 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 306.7 |
MgO (mp-1265) | <1 1 0> | <1 1 1> | 278.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 310.7 |
TiO2 (mp-2657) | <1 1 0> | <1 -1 1> | 254.3 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 230.0 |
SiC (mp-7631) | <0 0 1> | <0 1 -1> | 207.1 |
SiC (mp-7631) | <1 0 1> | <1 1 1> | 139.2 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg17(SiO3)16 (mp-757674) | 0.5283 | 0.091 | 3 |
FeSiO3 (mp-630331) | 0.5083 | 0.014 | 3 |
CoSiO3 (mp-699575) | 0.5377 | 0.020 | 3 |
MgSiO3 (mp-1020124) | 0.5503 | 0.008 | 3 |
MnSiO3 (mp-25041) | 0.5400 | 0.016 | 3 |
Li4Fe2(PO4)3 (mp-773718) | 0.2985 | 0.028 | 4 |
Li4V2(PO4)3 (mp-777185) | 0.3147 | 0.021 | 4 |
Li3Fe2(PO4)3 (mp-762728) | 0.3558 | 0.006 | 4 |
Li3Mn2(PO4)3 (mp-31938) | 0.3659 | 0.038 | 4 |
Li3Ti2(PO4)3 (mp-776625) | 0.3581 | 0.059 | 4 |
MoO2 (mvc-6944) | 0.7192 | 0.281 | 2 |
Li3MnV(PO4)3 (mp-775267) | 0.3047 | 0.039 | 5 |
Li6MnV3(PO4)6 (mp-779201) | 0.3224 | 0.021 | 5 |
Li4MnV(PO4)3 (mp-770136) | 0.3155 | 0.028 | 5 |
Li8TiMn3(PO4)6 (mp-770122) | 0.3305 | 0.035 | 5 |
Li3MnV(PO4)3 (mp-774297) | 0.3282 | 0.040 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.5843 | 0.054 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5932 | 0.081 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6121 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5643 | 0.330 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.5858 | 0.513 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6348 | 0.002 | 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-6.9180 eV |
Corrected Energy-307.2160 eV
-307.2160 eV = -283.6376 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 6.7234 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)