Final Magnetic Moment2.465 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-2.180 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.118 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Ni3(P2O7)2 + Li4P2O7 + O2 |
Band Gap0.000 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 103.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 68.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 307.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 34.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 62.7 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 273.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 131.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 68.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 206.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 172.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 262.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 34.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 87.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 137.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 56.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 87.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 168.8 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 125.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 172.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 43.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 307.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 131.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 219.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 307.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 87.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 131.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 68.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 136.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 310.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 262.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 225.1 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 205.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 263.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 219.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 103.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 281.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 209.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 175.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 103.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 263.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 137.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 337.6 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 168.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 131.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 262.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 131.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 241.1 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 125.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 241.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 68.9 |
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 |
---|---|---|---|
LiCr3O8 (mp-566811) | 0.4394 | 0.003 | 3 |
Li2Cr2O7 (mp-770678) | 0.4240 | 0.020 | 3 |
PRhO4 (mp-28870) | 0.4809 | 0.000 | 3 |
LiMnO4 (mp-19438) | 0.4878 | 0.154 | 3 |
TiPO4 (mp-559269) | 0.4903 | 0.072 | 3 |
Li2Fe(PO4)2 (mp-540327) | 0.1798 | 0.081 | 4 |
Li2Mo(PO4)2 (mp-540227) | 0.2305 | 0.057 | 4 |
Li2V(PO4)2 (mp-540254) | 0.2054 | 0.067 | 4 |
Li3Fe2(PO4)3 (mp-31779) | 0.1891 | 0.031 | 4 |
Li3Mn2(PO4)3 (mp-31913) | 0.2151 | 0.029 | 4 |
CrO2 (mvc-11581) | 0.6363 | 0.166 | 2 |
VO2 (mp-777469) | 0.6356 | 0.038 | 2 |
Cr5O12 (mp-19575) | 0.7241 | 0.025 | 2 |
VO2 (mvc-6918) | 0.5854 | 0.094 | 2 |
MoO2 (mvc-6944) | 0.6031 | 0.281 | 2 |
Li6MnV3(PO4)6 (mp-775325) | 0.4309 | 0.023 | 5 |
Li3MnV(PO4)3 (mp-772102) | 0.3935 | 0.058 | 5 |
Li3MnV(PO4)3 (mp-775267) | 0.4261 | 0.039 | 5 |
Li6MnV3(PO4)6 (mp-778983) | 0.4089 | 0.027 | 5 |
Li3MnV(PO4)3 (mp-774297) | 0.4485 | 0.040 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.5770 | 0.065 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5803 | 0.255 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5376 | 0.011 | 6 |
LiMnVP2(HO5)2 (mp-765151) | 0.5834 | 0.042 | 6 |
LiVCrP2(HO5)2 (mp-765112) | 0.5706 | 0.018 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6729 | 0.002 | 7 |
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-6.1978 eV |
Corrected Energy-88.3540 eV
-88.3540 eV = -80.5717 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 2.1640 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)