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 OrderingNM |
Formation Energy / Atom-2.157 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.163 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. |
Density3.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiPO4 |
Band Gap3.165 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <1 0 0> | <1 0 0> | 299.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 129.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 136.7 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 94.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 299.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 129.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 227.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 165.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 136.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 299.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 318.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 165.3 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 283.1 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 165.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 318.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 259.0 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 227.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 219.2 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 247.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 283.1 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 94.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 199.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 318.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 227.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 182.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 259.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 259.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 227.8 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 188.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 227.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 227.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 318.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 318.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 247.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 247.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 99.7 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 219.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 273.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 318.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 247.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 318.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 318.9 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 219.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 129.5 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 299.1 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 94.4 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 219.2 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 91.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 182.2 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 129.5 |
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 |
---|---|---|---|
Cd4GeS6 (mp-5151) | 0.5679 | 0.012 | 3 |
Si(Hg2S3)2 (mp-17948) | 0.5495 | 0.013 | 3 |
Cd4SiS6 (mp-18179) | 0.5678 | 0.007 | 3 |
LiAg2F4 (mp-752565) | 0.5914 | 0.055 | 3 |
Na2V2O5 (mp-764595) | 0.5645 | 0.138 | 3 |
LiNiPO4 (mp-763061) | 0.3467 | 0.165 | 4 |
LiCrPO4 (mp-31728) | 0.3689 | 0.033 | 4 |
LiFePO4 (mp-761480) | 0.3912 | 0.517 | 4 |
LiNiPO4 (mp-32327) | 0.3715 | 0.086 | 4 |
LiCrPO4 (mp-540443) | 0.3891 | 0.350 | 4 |
Cr3N4 (mp-1015065) | 0.6902 | 0.387 | 2 |
Li3ZnPCO7 (mp-772753) | 0.7163 | 0.046 | 5 |
Sr2AlCr2GaO7 (mvc-312) | 0.5835 | 0.186 | 5 |
Li2PWO4F (mp-25728) | 0.5994 | 0.352 | 5 |
LiCaMgSiN3 (mp-1020108) | 0.6998 | 0.000 | 5 |
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-6.1457 eV |
Corrected Energy-383.9426 eV
-383.9426 eV = -344.1574 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 17.3120 eV (MP Advanced Correction)
|
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)