Final Magnetic Moment-2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-2.291 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.070 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. |
Density3.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiSn2(PO4)3 + Ni + LiNiPO4 + Li3PO4 |
Band Gap1.959 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 |
sign indicates spin ↑ ↓
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> | 232.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 232.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 252.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 70.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 319.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 252.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 244.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 211.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 261.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 259.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 261.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 255.9 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 173.3 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 86.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 201.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 252.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 255.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 281.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 244.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 201.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 191.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 162.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 259.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 259.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 319.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 162.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 319.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 201.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 162.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 261.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 162.9 |
C (mp-66) | <1 1 1> | <1 1 0> | 244.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 1> | 259.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 232.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 319.8 |
Mg (mp-153) | <1 0 1> | <1 1 1> | 173.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 151.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 151.2 |
KP(HO2)2 (mp-23959) | <1 1 1> | <1 1 0> | 162.9 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 319.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 145.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 203.7 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 244.3 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 261.9 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 70.5 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 203.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 281.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 244.3 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 201.7 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 244.3 |
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 |
---|---|---|---|
Li6Co6O5F11 (mp-850986) | 0.3337 | 0.104 | 4 |
Li7Ti5Mn12O32 (mp-771056) | 0.3898 | 0.034 | 4 |
Li5Mn3(PO4)4 (mp-771623) | 0.3609 | 0.011 | 4 |
Li3Fe(PO4)2 (mp-773399) | 0.3771 | 0.017 | 4 |
Li3Sb(PO4)2 (mp-774714) | 0.3829 | 0.060 | 4 |
Cr3N4 (mp-1014358) | 0.6337 | 0.059 | 2 |
Ge3N4 (mp-641541) | 0.6233 | 0.207 | 2 |
Si3N4 (mp-641539) | 0.6466 | 0.287 | 2 |
Fe3O4 (mp-650112) | 0.5493 | 0.037 | 2 |
Fe3O4 (mp-542433) | 0.6304 | 0.051 | 2 |
Ca(NiO2)2 (mvc-10350) | 0.3908 | 0.099 | 3 |
CaTi2O4 (mvc-5273) | 0.4102 | 0.140 | 3 |
Ti2ZnO4 (mvc-5175) | 0.4250 | 0.241 | 3 |
Ca(NiO2)2 (mvc-5741) | 0.4104 | 0.156 | 3 |
Fe35SiO48 (mp-762943) | 0.3804 | 0.034 | 3 |
Li4Co3Sn(PO4)4 (mp-761455) | 0.2111 | 0.065 | 5 |
Li2CoSn(PO4)2 (mp-766846) | 0.2651 | 0.088 | 5 |
Li4Mn3Sn(PO4)4 (mp-767327) | 0.2240 | 0.033 | 5 |
Li2FeSn(PO4)2 (mp-772694) | 0.3163 | 0.067 | 5 |
Li2NiSn(PO4)2 (mp-773195) | 0.3095 | 0.117 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.3440 | 0.030 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.3576 | 0.012 | 6 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.3714 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.3642 | 0.062 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.3668 | 0.015 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points12 |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv Sn_d P O |
Final Energy/Atom-6.2854 eV |
Corrected Energy-193.7207 eV
-193.7207 eV = -175.9920 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.4920 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)