Final Magnetic Moment14.000 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-2.508 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density3.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Cr2(PO4)3 + Ni3P + Cr2O3 + Li3PO4 + Ni |
Band Gap1.459 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 195.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 64.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 70.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 270.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 241.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 180.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 270.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 120.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 255.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 150.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 341.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 283.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 270.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 120.0 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 283.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 210.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 146.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 286.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 210.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 191.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 255.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 270.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 212.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 270.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 212.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 255.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 255.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 329.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 329.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 240.0 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 258.1 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 258.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 160.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 191.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 319.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 90.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 64.0 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 229.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 240.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 90.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 90.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 255.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 329.9 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 241.4 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 270.0 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 229.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 191.9 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 191.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 270.0 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 270.0 |
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) | 0.3163 | 0.083 | 3 |
Mn2SiO4 (mp-18928) | 0.2590 | 0.000 | 3 |
Fe2SiO4 (mp-510587) | 0.2758 | 0.000 | 3 |
Ca2GeO4 (mp-560647) | 0.3069 | 0.000 | 3 |
Ca2SiO4 (mp-4481) | 0.2754 | 0.000 | 3 |
Li3Mn(PO4)2 (mp-771633) | 0.1795 | 0.020 | 4 |
LiFePO4 (mp-761468) | 0.1803 | 0.056 | 4 |
Li3Fe(PO4)2 (mp-773399) | 0.1839 | 0.016 | 4 |
LiCrPO4 (mp-25507) | 0.1475 | 0.005 | 4 |
LiCuPO4 (mp-25449) | 0.1821 | 0.052 | 4 |
Fe3O4 (mp-715491) | 0.7292 | 0.015 | 2 |
Mn3N4 (mp-1080204) | 0.7106 | 0.073 | 2 |
Cr3N4 (mp-1014358) | 0.6426 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.7059 | 0.057 | 2 |
Fe3O4 (mp-716052) | 0.7354 | 0.073 | 2 |
Li4Cr3Co(PO4)4 (mp-761995) | 0.0475 | 0.029 | 5 |
Li2MnCr(PO4)2 (mp-761634) | 0.0878 | 0.002 | 5 |
Li4Mn3Cu(PO4)4 (mp-761565) | 0.0945 | 0.016 | 5 |
Li4CoCu3(PO4)4 (mp-761537) | 0.0923 | 0.050 | 5 |
Li4MnCr3(PO4)4 (mp-768041) | 0.0838 | 0.005 | 5 |
Li3MnFeCo(PO4)3 (mp-764912) | 0.1745 | 0.021 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.1735 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.1714 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.1721 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.1703 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Ni_pv P O |
Final Energy/Atom-6.9283 eV |
Corrected Energy-213.4324 eV
-213.4324 eV = -193.9927 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.2030 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)