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 OrderingFiM |
Formation Energy / Atom-1.762 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density4.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi(NiO2)2 + Li2SiO3 + NiO |
Band Gap0.251 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 MauguinP2/m [10] |
Hall-P 2y |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 158.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 142.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 158.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 256.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 85.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 111.3 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 126.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 27.8 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 189.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 199.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 83.5 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 279.1 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 94.9 |
LiF (mp-1138) | <1 1 1> | <1 1 -1> | 199.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 261.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 -1> | 279.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 284.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 261.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 224.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 267.2 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 258.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 250.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 189.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 -1> | 279.1 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 139.7 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 94.9 |
Ag (mp-124) | <1 1 1> | <1 1 -1> | 199.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 221.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 94.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 199.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 -1> | 199.4 |
GaSe (mp-1943) | <1 0 0> | <1 1 -1> | 199.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 142.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 85.3 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 253.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 28.4 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 93.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 121.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 194.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 83.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 242.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 27.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 139.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 46.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 267.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 194.8 |
BN (mp-984) | <1 1 1> | <0 1 0> | 242.9 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 258.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 31.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 170.1 |
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 |
---|---|---|---|
Li4(NiO2)5 (mp-763578) | 0.2559 | 0.014 | 3 |
Li3Mn4O8 (mp-763710) | 0.2664 | 0.027 | 3 |
Li3Mn4O8 (mp-769728) | 0.2812 | 0.027 | 3 |
Li3(NiO2)4 (mp-769727) | 0.2613 | 0.012 | 3 |
Li3Mn4O8 (mvc-16814) | 0.2827 | 0.037 | 3 |
Li3CoNi3O8 (mp-774300) | 0.2687 | 0.019 | 4 |
Li4Mn2Ni3O10 (mp-762854) | 0.2779 | 0.075 | 4 |
Li3MgNi3O8 (mp-772324) | 0.2902 | 0.065 | 4 |
Li3Ti2(NiO4)2 (mp-765494) | 0.2905 | 0.064 | 4 |
Li3Mn3SiO8 (mp-761765) | 0.2854 | 0.082 | 4 |
Fe10O11 (mp-764330) | 0.4321 | 0.057 | 2 |
Fe9O10 (mp-763441) | 0.4654 | 0.040 | 2 |
Fe7O8 (mp-715333) | 0.4435 | 0.064 | 2 |
Fe8O9 (mp-705588) | 0.4400 | 0.050 | 2 |
Fe23O25 (mp-705553) | 0.4664 | 0.051 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4136 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Si Ni_pv O |
Final Energy/Atom-5.4935 eV |
Corrected Energy-189.0269 eV
-189.0269 eV = -164.8063 eV (uncorrected energy) - 12.9840 eV (MP Advanced Correction) - 11.2366 eV (MP Anion 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)