Final Magnetic Moment18.988 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-2.626 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density3.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnPO4 + Li5Cr3(PO4)4 + CrP + Cr2P2O7 + Cr2O3 |
Band Gap2.396 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 179.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 216.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 250.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 291.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 263.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 216.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 288.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 268.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 268.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 72.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 328.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 246.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 288.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 288.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 268.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 200.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 216.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 119.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 238.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 246.9 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 87.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 250.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 119.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 200.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 260.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 268.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 208.8 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 263.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 328.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 246.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 195.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 263.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 65.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 164.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 195.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 195.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 238.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 328.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 326.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 89.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 65.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 65.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 164.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 326.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 195.6 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 195.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 260.9 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 291.9 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 246.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 119.3 |
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) | 0.3223 | 0.000 | 3 |
Mn2SiO4 (mp-18928) | 0.2593 | 0.000 | 3 |
Fe2SiO4 (mp-510587) | 0.3022 | 0.000 | 3 |
Ca2GeO4 (mp-560647) | 0.3057 | 0.000 | 3 |
Ca2SiO4 (mp-4481) | 0.2676 | 0.000 | 3 |
Li5Mn3(PO4)4 (mp-771623) | 0.1836 | 0.012 | 4 |
LiFePO4 (mp-761468) | 0.1790 | 0.056 | 4 |
LiCoPO4 (mp-761976) | 0.2040 | 0.053 | 4 |
LiMnPO4 (mp-18997) | 0.1894 | 0.000 | 4 |
LiCrPO4 (mp-25507) | 0.1761 | 0.547 | 4 |
Cr3N4 (mp-1014379) | 0.7371 | 0.105 | 2 |
Mn3N4 (mp-1080204) | 0.7216 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.6409 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.7166 | 0.060 | 2 |
Fe3O4 (mp-716052) | 0.7377 | 0.781 | 2 |
Li2CrNi(PO4)2 (mp-761997) | 0.0951 | 0.047 | 5 |
Li4Cr3Co(PO4)4 (mp-761995) | 0.0982 | 0.026 | 5 |
Li2MnCr(PO4)2 (mp-761634) | 0.0743 | 0.000 | 5 |
Li4Mn3Cu(PO4)4 (mp-761565) | 0.0795 | 0.113 | 5 |
Li4MnCr3(PO4)4 (mp-768041) | 0.1036 | 0.002 | 5 |
Li3MnFeCo(PO4)3 (mp-764912) | 0.1593 | 0.282 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.1680 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.1646 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.1687 | 0.466 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.1717 | 0.031 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Cr_pv P O |
Final Energy/Atom-7.1721 eV |
Corrected Energy-219.1116 eV
-219.1116 eV = -200.8194 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 7.0556 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)