Final Magnetic Moment18.985 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-2.620 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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 ToLi8MnFe7(PO4)8 + Li16Mn15Fe(PO4)16 |
Band Gap3.447 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 MauguinPm [6] |
HallP 2y |
Point Groupm |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 176.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 251.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 246.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 213.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 261.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 117.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 213.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 294.0 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 87.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 201.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 284.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 264.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 194.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 261.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 258.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 164.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 323.4 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 284.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 201.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 164.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 323.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 201.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 301.9 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 233.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 88.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 164.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 323.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 194.2 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 194.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 258.9 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 291.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 117.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 323.4 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 201.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 147.0 |
BN (mp-984) | <1 0 0> | <1 0 1> | 284.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 323.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 235.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 264.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 194.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 150.9 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 264.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 352.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 235.2 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 201.2 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 201.2 |
Al (mp-134) | <1 0 0> | <1 1 1> | 261.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 205.8 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 233.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 71.1 |
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 |
---|---|---|---|
V2SiO4 (mp-772381) | 0.2307 | 0.000 | 3 |
Mn2SiO4 (mp-18928) | 0.1915 | 0.000 | 3 |
Fe2SiO4 (mp-510587) | 0.2710 | 0.000 | 3 |
Ca2GeO4 (mp-560647) | 0.2423 | 0.000 | 3 |
Ca2SiO4 (mp-4481) | 0.2166 | 0.000 | 3 |
LiNiPO4 (mp-763217) | 0.1378 | 0.050 | 4 |
LiMnPO4 (mp-18997) | 0.0614 | 0.000 | 4 |
LiFePO4 (mp-19017) | 0.1345 | 0.000 | 4 |
LiVPO4 (mp-25637) | 0.1183 | 0.012 | 4 |
LiTiPO4 (mp-504106) | 0.1361 | 0.346 | 4 |
Fe3O4 (mp-715491) | 0.7071 | 0.017 | 2 |
Cr3N4 (mp-1014379) | 0.6925 | 0.105 | 2 |
Mn3N4 (mp-1080204) | 0.6714 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.5850 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.6917 | 0.060 | 2 |
Li16Mn15Fe(PO4)16 (mp-850169) | 0.0261 | 0.000 | 5 |
Li12Mn11Fe(PO4)12 (mp-775195) | 0.0228 | 0.000 | 5 |
Li4Mn3Fe(PO4)4 (mp-767570) | 0.0453 | 0.027 | 5 |
Li4TiMn3(PO4)4 (mp-767296) | 0.0341 | 0.081 | 5 |
Li2MnFe(PO4)2 (mp-773352) | 0.0385 | 0.003 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.0983 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.0873 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.0917 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.0914 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.0938 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Fe_pv P O |
Final Energy/Atom-7.0986 eV |
Corrected Energy-217.7716 eV
-217.7716 eV = -198.7594 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 7.7756 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)