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 OrderingAFM |
Formation Energy / Atom-2.114 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.093 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. |
Density2.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi5NiO4 + LiF |
Band Gap1.550 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 [1] |
HallP 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> | <0 0 1> | 275.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 142.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 150.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 239.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.1 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 142.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 137.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 191.4 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 232.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 150.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 291.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 150.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 228.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 228.1 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 0> | 152.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 55.1 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 142.6 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 152.1 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 152.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 143.6 |
GaN (mp-804) | <1 1 1> | <1 -1 1> | 93.4 |
SiO2 (mp-6930) | <0 0 1> | <1 -1 -1> | 172.3 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 1> | 233.4 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 0> | 212.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 142.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 265.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 251.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 239.3 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 213.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 213.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 220.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 0> | 212.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 228.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 -1> | 275.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 317.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 211.0 |
Te2W (mp-22693) | <0 0 1> | <1 -1 0> | 152.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 265.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 238.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 150.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 55.1 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 0> | 304.2 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 291.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 330.4 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 251.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 239.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 228.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 228.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 271.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 100.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li7(CuO2)6 (mp-758382) | 0.6505 | 0.021 | 3 |
Li3MnO3 (mp-769747) | 0.5860 | 0.265 | 3 |
Li3(CuO2)2 (mp-545467) | 0.6814 | 0.013 | 3 |
Li3FeF5 (mp-776683) | 0.6535 | 0.280 | 3 |
Li4(CuO2)3 (mp-25248) | 0.6840 | 0.020 | 3 |
Li7Mn(O2F)2 (mp-767185) | 0.5620 | 0.065 | 4 |
Li3NiO2F (mp-765537) | 0.6602 | 0.220 | 4 |
NaBi2AuO5 (mp-557498) | 0.6470 | 0.000 | 4 |
Li3FeO2F (mp-764597) | 0.6586 | 0.063 | 4 |
Li7VO5F (mp-764729) | 0.6725 | 0.062 | 4 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv O F |
Final Energy/Atom-4.7427 eV |
Corrected Energy-142.7415 eV
-142.7415 eV = -132.7952 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)