Final Magnetic Moment2.003 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-2.237 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density3.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiPO4 |
Band Gap3.105 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/c [14] |
Hall-P 2ybc |
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> | 328.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 262.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 328.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 328.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 262.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 261.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 328.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 142.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 328.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 262.6 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 126.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 328.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 328.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 253.0 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 226.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 328.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 261.6 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 226.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 196.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 65.6 |
BN (mp-984) | <1 0 0> | <1 0 1> | 173.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 131.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 65.6 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 -1> | 226.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 328.2 |
Al (mp-134) | <1 1 1> | <0 1 0> | 253.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 196.9 |
SiC (mp-7631) | <1 0 0> | <1 0 -1> | 226.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 142.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 328.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 328.2 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 261.6 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 142.5 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 253.0 |
PbS (mp-21276) | <1 1 1> | <0 1 0> | 126.5 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 173.1 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 142.5 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 253.0 |
InP (mp-20351) | <1 1 1> | <0 1 0> | 126.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 262.6 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 126.5 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 262.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 142.5 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 262.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 173.1 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 130.8 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 130.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 328.2 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 261.6 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 261.6 |
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 |
---|---|---|---|
Na2Ti2O5 (mp-779477) | 0.5630 | 0.026 | 3 |
Na2Ti2O5 (mp-779729) | 0.6804 | 0.035 | 3 |
Na2Ti2O5 (mp-762058) | 0.6838 | 0.031 | 3 |
Cu4As2O9 (mp-559159) | 0.7074 | 0.030 | 3 |
Na2V2O5 (mp-764595) | 0.6275 | 0.138 | 3 |
LiMnPO4 (mp-761804) | 0.3074 | 0.052 | 4 |
LiNiPO4 (mp-766646) | 0.2918 | 0.068 | 4 |
LiMnPO4 (mp-761542) | 0.2753 | 0.052 | 4 |
LiCoPO4 (mp-865198) | 0.2843 | 0.046 | 4 |
LiFePO4 (mp-704251) | 0.2591 | 0.049 | 4 |
Li3CoPCO7 (mp-771592) | 0.7469 | 0.040 | 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-6.2256 eV |
Corrected Energy-586.4161 eV
Uncorrected energy = -522.9481 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-2.541 eV/atom x 12.0 atoms) = -30.4920 eV
Corrected energy = -586.4161 eV
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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)