material

NiO2

ID:

mp-35925

DOI:

10.17188/1207102


Tags: Nickel hydroxide oxide * Jamborite

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
Unknown
Formation Energy / Atom
-0.553 eV

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

Energy Above Hull / Atom
0.088 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
3.17 g/cm3

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

Decomposes To
O2 + Ni3O4
Band Gap
1.814 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
Ni (mp-23) <1 1 0> <0 0 1> -0.007 122.6
YVO4 (mp-19133) <1 0 0> <0 0 1> -0.003 183.9
C (mp-66) <1 1 1> <0 0 1> 0.000 88.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.002 183.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.003 88.5
InP (mp-20351) <1 0 0> <1 0 1> 0.004 177.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.004 211.1
Ni (mp-23) <1 0 0> <0 0 1> 0.010 61.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.012 102.2
InP (mp-20351) <1 1 1> <0 0 1> 0.013 61.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.015 234.7
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.016 313.3
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.016 234.7
Cu (mp-30) <1 0 0> <0 0 1> 0.018 183.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.020 272.4
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.021 217.9
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.023 197.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.029 176.0
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.037 252.0
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.043 231.6
GaP (mp-2490) <1 1 1> <0 0 1> 0.044 211.1
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.046 292.8
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.050 217.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.059 272.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.062 272.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.063 217.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.064 176.0
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.066 279.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.067 238.4
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.069 326.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.071 170.3
Te2W (mp-22693) <1 1 0> <0 0 1> 0.072 224.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.078 211.1
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.081 170.3
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.082 170.3
AlN (mp-661) <1 0 1> <0 0 1> 0.093 88.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.099 136.2
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.104 183.9
TiO2 (mp-390) <1 0 1> <0 0 1> 0.104 238.4
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.105 279.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.112 272.4
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.112 295.3
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.122 190.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.134 238.4
LaF3 (mp-905) <1 0 0> <0 0 1> 0.139 265.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.146 170.3
AlN (mp-661) <1 1 1> <0 0 1> 0.164 258.8
LaF3 (mp-905) <1 0 1> <0 0 1> 0.167 279.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.169 217.9
PbS (mp-21276) <1 0 0> <1 0 1> 0.175 177.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
394 317 6 4 -0 0
317 394 6 -4 -0 0
6 6 2 -0 0 -0
4 -4 -0 -6 -0 -0
-0 -0 0 -0 -6 4
0 0 -0 -0 4 39
Compliance Tensor Sij (10-12Pa-1)
6.8 -5.4 -4.2 8 0 0
-5.4 6.8 -4.2 -8 0 0
-4.2 -4.2 505.8 0 0 0
8 -8 0 -162.1 0 0
0 0 0 0 -162.1 15.9
0 0 0 0 15.9 24.4
Shear Modulus GV
36 GPa
Bulk Modulus KV
161 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
82 GPa
Elastic Anisotropy
88.08
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
60
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Ni_pv O
Final Energy/Atom
-4.5792 eV
Corrected Energy
-17.3062 eV
-17.3062 eV = -13.7377 eV (uncorrected energy) - 2.1640 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76650
User remarks:
  • ordering of disordered crystal

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)