Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.611 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density3.31 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 Gap2.210 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/m [11] |
Hall-P 2yb |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 270.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 199.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 72.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 199.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 270.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 120.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 217.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 210.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 270.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 150.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 199.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 270.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 249.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 120.0 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 290.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 290.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 290.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 270.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 217.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 210.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 195.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 217.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 330.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 330.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 240.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 330.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 199.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 261.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 270.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 330.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 330.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 65.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 326.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 195.8 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 195.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 326.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 90.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 270.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 65.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 65.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 326.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 326.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 195.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 195.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 261.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 330.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 180.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 120.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 270.1 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 199.4 |
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 |
---|---|---|---|
Zn2SiO4 (mp-1020609) | 0.3086 | 0.083 | 3 |
Mn2SiO4 (mp-18928) | 0.2371 | 0.000 | 3 |
Fe2SiO4 (mp-510587) | 0.2770 | 0.000 | 3 |
Ca2GeO4 (mp-560647) | 0.2881 | 0.000 | 3 |
Ca2SiO4 (mp-4481) | 0.2385 | 0.000 | 3 |
LiFePO4 (mp-761468) | 0.1651 | 0.056 | 4 |
LiFePO4 (mp-19017) | 0.1784 | 0.000 | 4 |
LiCrPO4 (mp-25507) | 0.1364 | 0.547 | 4 |
LiCuPO4 (mp-25449) | 0.1806 | 0.035 | 4 |
LiTiPO4 (mp-504106) | 0.1836 | 0.346 | 4 |
Fe3O4 (mp-715491) | 0.7318 | 0.017 | 2 |
Cr3N4 (mp-1014379) | 0.7252 | 0.105 | 2 |
Mn3N4 (mp-1080204) | 0.7090 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.6351 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.7103 | 0.060 | 2 |
Li4Cr3Co(PO4)4 (mp-761995) | 0.0629 | 0.026 | 5 |
Li4Cr3Ni(PO4)4 (mp-761372) | 0.0878 | 0.052 | 5 |
Li4Mn3Cr(PO4)4 (mp-767307) | 0.0743 | 0.002 | 5 |
Li2CrCo(PO4)2 (mp-761707) | 0.0790 | 0.035 | 5 |
Li4MnCr3(PO4)4 (mp-768041) | 0.0785 | 0.002 | 5 |
Li3MnFeCo(PO4)3 (mp-764912) | 0.1651 | 0.282 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.1627 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.1567 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.1583 | 0.466 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.1617 | 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-7.1633 eV |
Corrected Energy-219.1970 eV
-219.1970 eV = -200.5726 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 7.3877 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)