material

Li(NiO2)2

ID:

mp-755045


Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
AFM
Formation Energy / Atom
-1.084 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.040 eV

The 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.

Density
4.60 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Li(NiO2)2
Band Gap
0.278 eV

In 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.

Space Group

Hermann Mauguin
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
WS2 (mp-224) <1 0 0> <0 1 -1> 0.002 181.7
SiC (mp-11714) <1 0 1> <0 1 0> 0.009 130.4
CdWO4 (mp-19387) <0 1 1> <1 -1 0> 0.017 81.5
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.020 29.0
CdTe (mp-406) <1 1 0> <0 1 -1> 0.023 247.7
InSb (mp-20012) <1 1 0> <0 1 -1> 0.025 247.7
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.030 212.9
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.031 43.5
Cu (mp-30) <1 0 0> <1 0 0> 0.036 118.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.036 207.6
MoS2 (mp-1434) <1 0 1> <1 -1 0> 0.038 135.9
GaN (mp-804) <0 0 1> <0 1 -1> 0.038 99.1
Si (mp-149) <1 0 0> <0 0 1> 0.041 207.6
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.041 189.2
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.041 275.2
CdWO4 (mp-19387) <0 0 1> <0 1 -1> 0.042 181.7
PbSe (mp-2201) <1 0 0> <1 0 -1> 0.049 271.8
GaTe (mp-542812) <1 0 -1> <0 1 0> 0.056 231.8
SrTiO3 (mp-4651) <1 0 0> <1 -1 0> 0.057 217.5
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.057 141.9
GaSb (mp-1156) <1 0 0> <1 0 -1> 0.057 271.8
KP(HO2)2 (mp-23959) <0 1 1> <0 1 0> 0.057 217.3
SiC (mp-7631) <1 1 0> <0 1 0> 0.062 246.2
KP(HO2)2 (mp-23959) <0 0 1> <1 0 -1> 0.064 299.0
MgAl2O4 (mp-3536) <1 1 1> <1 1 -1> 0.065 116.6
CdWO4 (mp-19387) <0 1 0> <0 1 -1> 0.066 132.1
LiF (mp-1138) <1 1 1> <1 1 -1> 0.066 29.2
CdSe (mp-2691) <1 0 0> <1 0 -1> 0.067 271.8
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.067 198.0
C (mp-48) <0 0 1> <1 1 0> 0.067 84.8
ZrO2 (mp-2858) <1 0 -1> <1 -1 0> 0.069 108.7
SiC (mp-11714) <1 1 1> <0 1 0> 0.070 217.3
InAs (mp-20305) <1 1 0> <0 1 0> 0.074 217.3
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.077 217.3
AlN (mp-661) <1 0 0> <1 0 -1> 0.077 108.7
WSe2 (mp-1821) <0 0 1> <1 1 -1> 0.078 29.2
MoSe2 (mp-1634) <0 0 1> <1 1 -1> 0.078 29.2
TeO2 (mp-2125) <0 1 1> <1 -1 1> 0.080 228.3
C (mp-66) <1 1 0> <0 1 0> 0.084 72.4
InP (mp-20351) <1 0 0> <0 1 0> 0.094 246.2
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.102 110.5
SiC (mp-11714) <1 1 0> <0 1 -1> 0.107 214.7
InP (mp-20351) <1 1 1> <1 1 0> 0.107 311.1
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.108 275.2
CdS (mp-672) <1 0 1> <0 1 0> 0.111 130.4
MgF2 (mp-1249) <1 1 0> <0 1 -1> 0.112 82.6
BaF2 (mp-1029) <1 0 0> <1 0 -1> 0.114 271.8
WS2 (mp-224) <1 1 0> <0 1 0> 0.115 231.8
BN (mp-984) <1 0 0> <0 0 1> 0.119 96.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.122 179.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li6(NiO2)13 (mp-768104) 0.2221 0.051 3
Li(NiO2)2 (mvc-16803) 0.2293 0.041 3
Li(NiO2)2 (mp-762255) 0.2676 0.050 3
LiMn2O4 (mp-762869) 0.2359 0.050 3
Ca(MnS2)2 (mvc-16788) 0.2694 0.092 3
Li2Mn3NiO8 (mp-763636) 0.2187 0.072 4
Li2MnNi3O8 (mp-762610) 0.1865 0.096 4
Li2Co3NiO8 (mp-778768) 0.2004 0.018 4
Li2MnNi3O8 (mp-762850) 0.2029 0.055 4
Li2MgNi3O8 (mp-771786) 0.2006 0.066 4
Ni3O4 (mp-714961) 0.4187 0.000 2
Fe3O4 (mp-715614) 0.3361 0.468 2
Fe3O4 (mp-612405) 0.4671 0.876 2
Cr3O4 (mp-772696) 0.4718 0.082 2
Ni3O4 (mp-656887) 0.3835 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Li_sv Ni_pv O
Final Energy/Atom
-4.8157 eV
Corrected Energy
-81.6947 eV
-81.6947 eV = -67.4204 eV (uncorrected energy) - 8.6560 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)