material

NiO2

ID:

mp-543096

DOI:

10.17188/1266929


Tags: Theophrastite Nickel hydroxide Nickel hydroxide - beta

Material Details

Final Magnetic Moment
-0.001 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
-0.545 eV

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

Energy Above Hull / Atom
0.096 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
4.81 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
1.391 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
P3m1 [164]
Hall
-P 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]
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.000 206.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.001 210.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.002 88.2
BN (mp-984) <1 1 1> <1 0 0> 0.002 271.4
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.003 210.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.004 88.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.005 183.2
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.007 142.2
CdS (mp-672) <1 1 1> <1 1 1> 0.007 210.5
CdS (mp-672) <1 0 1> <1 0 1> 0.008 131.4
LiF (mp-1138) <1 1 0> <1 0 0> 0.008 142.2
CdS (mp-672) <1 1 0> <1 1 0> 0.008 201.5
CdS (mp-672) <1 0 0> <1 0 0> 0.009 116.3
C (mp-66) <1 1 1> <0 0 1> 0.009 88.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.009 64.6
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.009 142.2
SiC (mp-11714) <1 1 0> <1 0 1> 0.010 219.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.011 89.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.011 310.2
InP (mp-20351) <1 1 0> <1 1 0> 0.012 201.5
Te2W (mp-22693) <1 1 0> <1 0 0> 0.013 219.7
Ga2O3 (mp-886) <1 1 -1> <1 1 0> 0.014 246.3
Te2W (mp-22693) <0 1 0> <1 0 1> 0.014 219.0
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.016 77.6
TeO2 (mp-2125) <1 1 1> <1 1 1> 0.016 210.5
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.016 193.9
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.016 142.2
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.019 129.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.019 134.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.021 129.3
TePb (mp-19717) <1 1 1> <1 1 0> 0.021 223.9
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.022 280.7
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.024 131.4
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.024 219.0
LaF3 (mp-905) <1 0 0> <1 1 1> 0.025 210.5
WS2 (mp-224) <1 0 1> <1 0 0> 0.026 142.2
InP (mp-20351) <1 1 1> <0 0 1> 0.026 61.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.028 155.1
GaN (mp-804) <1 1 1> <1 0 0> 0.028 155.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.028 168.0
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.031 25.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.033 169.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.034 129.3
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.034 90.5
CdTe (mp-406) <1 1 1> <1 1 0> 0.035 223.9
TiO2 (mp-390) <1 1 0> <1 1 0> 0.035 268.7
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.036 142.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.036 310.2
SiC (mp-7631) <1 1 0> <1 0 0> 0.037 245.6
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.038 129.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
300 61 3 -3 -0 0
61 300 3 3 0 0
3 3 11 0 0 0
-3 3 0 2 0 0
-0 0 0 0 2 -3
0 0 0 0 -3 119
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.8 -0.7 6.5 0 0
-0.8 3.6 -0.7 -6.5 0 0
-0.7 -0.7 89.5 0 0 0
6.5 -6.5 0 600.8 0 0
0 0 0 0 600.8 12.9
0 0 0 0 12.9 8.7
Shear Modulus GV
61 GPa
Bulk Modulus KV
83 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
83.29
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
196
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Ni_pv O
Final Energy/Atom
-4.5710 eV
Corrected Energy
-17.2817 eV
-17.2817 eV = -13.7131 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
  • 161894
  • 161895
  • 161896
  • 53993
  • 161898
  • 161899
  • 109390
  • 109391
  • 161897
  • 24015
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User remarks:
  • origin unknown

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)