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 ↑ ↓

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]
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

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaNiWO6 (mvc-14986) 0.4861 0.293 4
LiSmAlF6 (mp-8315) 0.5855 0.248 4
SrLiNiF6 (mp-559663) 0.5879 0.000 4
SrLiAlF6 (mp-6591) 0.6067 0.000 4
LiV3(OF3)2 (mp-766156) 0.5922 0.063 4
NiO2 (mvc-10890) 0.0585 0.105 2
MnO2 (mvc-12120) 0.0729 0.032 2
NiO2 (mp-25595) 0.0562 0.103 2
NiO2 (mp-715324) 0.0128 0.097 2
FeO2 (mp-632573) 0.0582 0.381 2
Mn15NiO32 (mp-853227) 0.0897 0.042 3
Mn5Cr3O16 (mp-771053) 0.1036 0.095 3
Mn15CrO32 (mp-771190) 0.0907 0.043 3
TiMn3O8 (mp-774302) 0.0977 0.090 3
Mn3NiO8 (mp-778304) 0.0955 0.071 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

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
Submitted by
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)