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-2.231 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density3.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiPO4 |
Band Gap3.751 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 134.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 111.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 201.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 266.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 111.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 88.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 269.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 222.5 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 266.8 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 266.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 269.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 266.8 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 266.8 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 266.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 266.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 222.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 269.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 201.9 |
BN (mp-984) | <1 0 1> | <1 0 1> | 161.0 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 266.8 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 266.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 201.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 111.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 67.3 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 269.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 201.9 |
C (mp-66) | <1 1 0> | <1 0 -1> | 88.9 |
C (mp-66) | <1 1 1> | <1 0 -1> | 88.9 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 222.5 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 269.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 266.8 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 222.5 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 269.2 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 269.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 -1> | 266.8 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 201.9 |
Au (mp-81) | <1 1 0> | <1 0 0> | 222.5 |
Au (mp-81) | <1 1 1> | <0 0 1> | 269.2 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 222.5 |
CdSe (mp-2691) | <1 1 1> | <1 0 -1> | 266.8 |
C (mp-48) | <1 0 0> | <1 0 -1> | 266.8 |
C (mp-48) | <1 1 0> | <1 0 -1> | 266.8 |
PbSe (mp-2201) | <1 1 1> | <1 0 -1> | 266.8 |
WSe2 (mp-1821) | <0 0 1> | <1 0 -1> | 266.8 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 201.9 |
Si (mp-149) | <1 1 1> | <0 0 1> | 201.9 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 -1> | 88.9 |
CdSe (mp-2691) | <1 1 0> | <1 0 -1> | 266.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 269.2 |
C (mp-48) | <1 0 1> | <1 0 1> | 161.0 |
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 |
---|---|---|---|
Ni7(P2O7)4 (mp-779819) | 0.5699 | 0.031 | 3 |
Mn7(PO4)6 (mp-770696) | 0.5428 | 0.010 | 3 |
Cr5(PO4)4 (mp-540446) | 0.4438 | 0.007 | 3 |
Cr5(PO4)4 (mp-775246) | 0.4425 | 0.007 | 3 |
Cr7(PO4)6 (mp-505154) | 0.5605 | 0.002 | 3 |
LiFePO4 (mp-761535) | 0.4550 | 0.099 | 4 |
Ti4Cr3(PO4)6 (mp-566528) | 0.4659 | 0.048 | 4 |
Fe5Cu2(PO4)6 (mp-566675) | 0.4869 | 0.028 | 4 |
ZnSn3P3O13 (mvc-10315) | 0.4478 | 0.161 | 4 |
Li2Ni5(PO4)4 (mp-540465) | 0.4765 | 0.055 | 4 |
LiSbPHO5 (mp-755185) | 0.4674 | 0.076 | 5 |
Li6VSn3(PO4)6 (mp-775752) | 0.4595 | 0.081 | 5 |
Li5Fe3Cu2(PO4)6 (mp-776934) | 0.4988 | 0.076 | 5 |
Li6CrSn3(PO4)6 (mp-771364) | 0.3941 | 0.085 | 5 |
Li6MnSn3(PO4)6 (mp-771360) | 0.4310 | 0.065 | 5 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.5367 | 0.099 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.5328 | 0.085 | 6 |
Li4Mn2Fe3P6WO24 (mp-770860) | 0.5541 | 0.085 | 6 |
Li4Mn2NbNi3(PO4)6 (mp-776611) | 0.5587 | 0.101 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.5507 | 0.099 | 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-6.2202 eV |
Corrected Energy-776.2313 eV
-776.2313 eV = -696.6607 eV (uncorrected energy) - 44.9466 eV (MP Anion Correction) - 34.6240 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)