Final Magnetic Moment3.003 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-2.391 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.084 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. |
Density2.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiP4O11 + LiNi(PO3)3 + LiPO3 + O2 |
Band Gap0.166 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 199.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 271.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 180.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 199.1 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 271.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 271.3 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 199.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 271.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 271.3 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 271.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 271.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 180.9 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 158.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 180.9 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 204.4 |
C (mp-66) | <1 1 0> | <1 0 1> | 199.1 |
C (mp-48) | <1 0 0> | <0 0 1> | 271.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 271.3 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 199.1 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 136.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 180.9 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 271.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 271.3 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 180.9 |
C (mp-48) | <1 1 0> | <0 0 1> | 271.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 271.3 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 188.5 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 180.9 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 271.3 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 199.1 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 271.3 |
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 |
---|---|---|---|
Mn3(P2O7)2 (mp-706469) | 0.6897 | 0.056 | 3 |
Mn4(P2O7)3 (mp-779338) | 0.7132 | 0.031 | 3 |
Co4(P2O7)3 (mp-778880) | 0.7362 | 0.029 | 3 |
Mn2P3O10 (mp-31981) | 0.6957 | 0.029 | 3 |
Cr6P7O24 (mp-705405) | 0.7226 | 0.016 | 3 |
LiMn(PO3)4 (mp-782648) | 0.5795 | 0.072 | 4 |
LiFe(PO3)4 (mp-762522) | 0.5633 | 0.073 | 4 |
LiNi(PO3)4 (mp-868755) | 0.4850 | 0.085 | 4 |
LiNi(PO3)4 (mp-863917) | 0.5373 | 0.080 | 4 |
Li2Sn3(P2O7)2 (mp-757547) | 0.5762 | 0.059 | 4 |
Fe2CuAs2(HO5)2 (mp-764827) | 0.6941 | 0.039 | 5 |
LiCrP2HO7 (mp-779952) | 0.6274 | 0.034 | 5 |
Na3LiMg4(Si2O5)6 (mp-695366) | 0.6163 | 0.707 | 5 |
CaScSi3HO9 (mp-707027) | 0.6839 | 0.001 | 5 |
LiCu2P3(HO5)2 (mp-849424) | 0.6984 | 0.072 | 5 |
NaCoBP2H2O9 (mp-601388) | 0.7409 | 0.000 | 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-6.6512 eV |
Corrected Energy-331.3523 eV
-331.3523 eV = -305.9556 eV (uncorrected energy) - 21.0687 eV (MP Anion Correction) - 4.3280 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)