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 OrderingUnknown |
Formation Energy / Atom-2.186 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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. |
Density3.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNi2P3O10 + Ni3(PO4)2 + NiF2 + LiF + O2 |
Band Gap0.055 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 255.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 301.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 219.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 -1> | 252.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 191.6 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 220.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 109.4 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 210.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 291.7 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 186.2 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 144.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 255.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 326.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 255.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 181.3 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 205.3 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 149.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 273.7 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 176.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 223.5 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 1> | 102.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 181.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 252.1 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 324.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 186.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 255.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 255.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 289.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 326.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 246.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 326.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 291.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 273.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 210.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 145.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 181.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 145.9 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 260.7 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 88.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 191.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 255.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 210.5 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 145.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 301.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 173.5 |
Te2W (mp-22693) | <0 1 0> | <1 -1 0> | 308.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 181.3 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 0> | 308.9 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 212.9 |
YVO4 (mp-19133) | <1 1 0> | <1 -1 0> | 132.4 |
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 |
---|---|---|---|
Cr5(PO4)4 (mp-540446) | 0.5206 | 0.007 | 3 |
MgSiO3 (mp-557803) | 0.5429 | 0.031 | 3 |
MgSiO3 (mp-1020125) | 0.5248 | 0.029 | 3 |
MgSiO3 (mp-1020124) | 0.5519 | 0.028 | 3 |
Cr5(PO4)4 (mp-775246) | 0.5303 | 0.007 | 3 |
LiFePO5 (mp-868375) | 0.3642 | 0.299 | 4 |
LiPWO5 (mp-763520) | 0.3208 | 0.035 | 4 |
LiMnPO5 (mp-761610) | 0.3771 | 0.189 | 4 |
Li3Fe3(PO4)4 (mp-31828) | 0.3879 | 0.070 | 4 |
LiCrPO5 (mp-697762) | 0.3306 | 0.107 | 4 |
VO2 (mvc-6918) | 0.7481 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.7293 | 0.281 | 2 |
LiCoPO4F (mp-25487) | 0.2854 | 0.012 | 5 |
LiCrPO4F (mp-25501) | 0.2681 | 0.000 | 5 |
LiMnPO4F (mp-25552) | 0.3143 | 0.000 | 5 |
LiVPO4F (mp-25619) | 0.3369 | 0.000 | 5 |
LiCuPO4F (mp-25405) | 0.3205 | 0.045 | 5 |
Li2VCrP2(O4F)2 (mp-861714) | 0.3074 | 0.089 | 6 |
Li2VCrP2(O4F)2 (mp-763890) | 0.3085 | 0.077 | 6 |
Li2VCrP2(O4F)2 (mp-763877) | 0.3126 | 0.100 | 6 |
Li2VCrP2(O4F)2 (mp-767024) | 0.3114 | 0.005 | 6 |
Li2MnVP2(O4F)2 (mp-776709) | 0.3026 | 0.024 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7197 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv O F P Ni_pv |
Final Energy/Atom-5.8540 eV |
Corrected Energy-103.6106 eV
-103.6106 eV = -93.6643 eV (uncorrected energy) - 5.6183 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)