Final Magnetic Moment2.000 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-2.267 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density3.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiPO4 |
Band Gap3.142 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 MauguinP63 [173] |
HallP 6c |
Point Group6 |
Crystal Systemhexagonal |
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) | <1 0 1> | <1 0 0> | 313.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 182.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 250.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 188.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 243.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 188.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 313.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 303.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 303.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 262.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 60.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 262.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 250.8 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 108.6 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 217.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 188.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 313.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 182.3 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 217.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 60.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 250.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 303.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 188.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 313.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 303.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 243.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 250.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 303.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 125.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 182.3 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 217.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 60.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 303.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 60.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 313.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 182.3 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 243.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 60.8 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 262.0 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 313.5 |
InSb (mp-20012) | <1 0 0> | <1 1 0> | 217.2 |
C (mp-66) | <1 0 0> | <1 1 0> | 217.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 182.3 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | 108.6 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 188.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 182.3 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 250.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 313.5 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 243.1 |
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 |
---|---|---|---|
LiMnF3 (mp-777628) | 0.4842 | 0.039 | 3 |
Li2V3O8 (mp-773325) | 0.4984 | 0.035 | 3 |
MnGeO3 (mp-643577) | 0.4746 | 0.028 | 3 |
LiMnF3 (mp-763103) | 0.4533 | 0.029 | 3 |
MgGeO3 (mp-4575) | 0.4305 | 0.046 | 3 |
LiCoPO4 (mp-863861) | 0.4270 | 0.080 | 4 |
LiNiPO4 (mp-761987) | 0.3126 | 0.054 | 4 |
LiCoPO4 (mp-761702) | 0.1129 | 0.120 | 4 |
MgFe(GeO3)2 (mvc-8596) | 0.4266 | 0.014 | 4 |
Li17Fe6(Si2O7)6 (mp-763810) | 0.4244 | 0.057 | 4 |
Mn2O3 (mp-779818) | 0.6675 | 0.079 | 2 |
Fe43O64 (mp-705779) | 0.6697 | 0.120 | 2 |
Fe5O8 (mp-543082) | 0.6531 | 0.163 | 2 |
Al2O3 (mp-7048) | 0.5308 | 0.009 | 2 |
Ga2O3 (mp-886) | 0.5456 | 0.000 | 2 |
Li4TiCu3(PO4)4 (mp-760136) | 0.5597 | 0.090 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.5456 | 0.000 | 5 |
Na2TiZn2GeO7 (mp-14065) | 0.6141 | 0.007 | 5 |
Ti2Be3Zn(SiO4)3 (mvc-10526) | 0.6032 | 0.244 | 5 |
Li3Mn2P2(O4F)2 (mp-763234) | 0.5903 | 0.024 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6629 | 0.008 | 6 |
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-6.2553 eV |
Corrected Energy-292.5616 eV
-292.5616 eV = -262.7227 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 12.9840 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)