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-2.254 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiPO4 |
Band Gap3.379 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | 333.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 222.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 259.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 221.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 277.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 276.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 148.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 146.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 185.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 221.1 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 0> | 255.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 221.1 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 265.4 |
BN (mp-984) | <1 1 0> | <0 1 0> | 276.5 |
BN (mp-984) | <1 1 1> | <1 1 -1> | 268.6 |
Al (mp-134) | <1 0 0> | <0 1 -1> | 148.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 333.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 284.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 222.4 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 276.5 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 276.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 185.3 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 231.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 -1 1> | 292.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 296.5 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 284.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 333.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 111.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 333.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 276.5 |
TiO2 (mp-2657) | <1 1 1> | <1 -1 1> | 292.2 |
C (mp-66) | <1 0 0> | <0 1 0> | 165.9 |
C (mp-66) | <1 1 0> | <1 0 1> | 199.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 222.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 276.5 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 276.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 222.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 259.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 296.5 |
Mg (mp-153) | <1 1 0> | <1 -1 1> | 292.2 |
Mg (mp-153) | <1 1 1> | <1 0 -1> | 277.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 227.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 227.4 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 265.4 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 219.4 |
GaP (mp-2490) | <1 1 0> | <1 -1 1> | 292.2 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 265.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 222.4 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 333.6 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 259.5 |
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 |
---|---|---|---|
TiPN3 (mp-989613) | 0.5994 | 0.029 | 3 |
V3(PO4)2 (mp-770844) | 0.7101 | 0.073 | 3 |
AlInS3 (mp-504482) | 0.7034 | 0.000 | 3 |
InGaS3 (mp-504951) | 0.7412 | 0.000 | 3 |
LiMnSiO4 (mp-780196) | 0.4225 | 0.502 | 4 |
LiVSiO4 (mp-767787) | 0.3384 | 0.090 | 4 |
LiNiPO4 (mp-762012) | 0.5007 | 0.045 | 4 |
LiFePO4 (mp-765974) | 0.3924 | 0.057 | 4 |
LiFeSiO4 (mp-762655) | 0.3756 | 0.079 | 4 |
Al2S3 (mp-2654) | 0.7381 | 0.000 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv P O |
Final Energy/Atom-6.2425 eV |
Corrected Energy-194.6833 eV
-194.6833 eV = -174.7906 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.6560 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)