Final Magnetic Moment11.000 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-1.524 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density4.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiO2 + Li19Ni23O42 + Li2MnO3 |
Band Gap0.089 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 -1> | 196.5 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 222.7 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 253.7 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 218.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 336.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 205.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 249.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 296.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 164.6 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 249.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 136.4 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 131.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 144.0 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 331.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 192.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 192.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 292.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 284.0 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 0> | 218.9 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 249.1 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 299.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 253.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 0> | 291.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 253.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 205.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 164.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 331.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 296.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 148.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 288.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 348.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 240.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 227.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 164.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 246.8 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 262.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 227.3 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 99.7 |
Te2W (mp-22693) | <1 1 1> | <1 -1 -1> | 233.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 276.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 199.3 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 299.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 181.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 164.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 192.0 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 262.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 221.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 49.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 246.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 181.8 |
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 |
---|---|---|---|
Li4Ni5O9 (mp-767950) | 0.1465 | 0.051 | 3 |
Li13Ni9O22 (mp-769473) | 0.1230 | 0.008 | 3 |
Li13Ni15O28 (mp-769435) | 0.1460 | 0.005 | 3 |
Li7Ni5O12 (mp-761436) | 0.1439 | 0.021 | 3 |
Li17Ni11O28 (mp-761525) | 0.1382 | 0.006 | 3 |
Li5Co5(NiO6)2 (mp-766793) | 0.1299 | 0.230 | 4 |
Li8TiNi7O16 (mp-763974) | 0.1441 | 0.102 | 4 |
Li5Cr2Co3O10 (mp-775237) | 0.1501 | 0.073 | 4 |
Li5Mn2Co3O10 (mp-861490) | 0.1459 | 0.058 | 4 |
Li5Mn(Ni2O5)2 (mp-853151) | 0.1164 | 0.074 | 4 |
Te2Au (mp-1662) | 0.3804 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.3300 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.3252 | 0.009 | 2 |
Sn4As3 (mp-12531) | 0.4497 | 0.000 | 2 |
Te2Au (mp-567525) | 0.3906 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.3901 | 0.139 | 5 |
Hg (mp-982872) | 0.6896 | 0.020 | 1 |
Sb (mp-632286) | 0.5419 | 0.059 | 1 |
Bi (mp-23152) | 0.6817 | 0.000 | 1 |
Te (mp-570459) | 0.5382 | 0.044 | 1 |
Te (mp-105) | 0.5982 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Ni_pv O |
Final Energy/Atom-5.1488 eV |
Corrected Energy-195.2096 eV
Uncorrected energy = -164.7626 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.668 eV/atom x 1.0 atoms) = -1.6680 eV
Composition-based energy adjustment (-2.541 eV/atom x 7.0 atoms) = -17.7870 eV
Corrected energy = -195.2096 eV
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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)