material

NiO2

ID:

mp-25593

DOI:

10.17188/1200791


Tags: Nickel oxide Nickel(IV) oxide

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
-0.549 eV

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

Energy Above Hull / Atom
0.092 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
O2 + Ni3O4
Band Gap
1.520 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]
KP(HO2)2 (mp-23959) <0 1 1> <1 0 1> -0.728 205.2
InSb (mp-20012) <1 0 0> <1 1 0> -0.613 210.4
WSe2 (mp-1821) <1 0 0> <1 0 1> -0.610 287.3
CdTe (mp-406) <1 0 0> <1 1 0> -0.581 210.4
NdGaO3 (mp-3196) <0 0 1> <1 0 0> -0.565 161.9
CdTe (mp-406) <1 1 0> <1 0 0> -0.325 323.9
InSb (mp-20012) <1 1 0> <1 0 0> -0.308 323.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> -0.294 161.9
WS2 (mp-224) <1 1 0> <1 0 0> -0.212 81.0
TePb (mp-19717) <1 0 0> <1 1 0> -0.198 210.4
Ga2O3 (mp-886) <1 0 0> <1 0 1> -0.184 123.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> -0.180 202.4
TiO2 (mp-2657) <1 0 1> <1 1 0> -0.179 210.4
LiAlO2 (mp-3427) <1 1 1> <1 1 0> -0.151 210.4
MgF2 (mp-1249) <1 1 1> <0 0 1> -0.110 271.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> -0.110 135.9
TiO2 (mp-2657) <0 0 1> <0 0 1> -0.074 237.9
Cu (mp-30) <1 0 0> <0 0 1> -0.062 183.5
YAlO3 (mp-3792) <0 0 1> <0 0 1> -0.053 169.9
SiC (mp-7631) <1 0 0> <1 0 0> -0.051 283.4
WS2 (mp-224) <1 1 1> <1 0 0> -0.035 81.0
TiO2 (mp-390) <1 0 1> <0 0 1> -0.032 237.9
Fe3O4 (mp-19306) <1 0 0> <0 0 1> -0.031 292.2
LiGaO2 (mp-5854) <0 0 1> <0 0 1> -0.029 251.5
Ni (mp-23) <1 0 0> <0 0 1> -0.026 61.2
GdScO3 (mp-5690) <1 0 0> <0 0 1> -0.020 278.7
Al2O3 (mp-1143) <1 0 1> <0 0 1> -0.016 197.1
YVO4 (mp-19133) <1 0 0> <0 0 1> -0.015 183.5
YAlO3 (mp-3792) <1 1 1> <0 0 1> -0.010 312.6
MgO (mp-1265) <1 1 0> <0 0 1> -0.007 101.9
TeO2 (mp-2125) <0 0 1> <1 0 0> -0.005 161.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 1 0> -0.004 210.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 88.4
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 210.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.001 88.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.001 183.5
C (mp-66) <1 1 1> <0 0 1> 0.005 88.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.006 305.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.009 271.9
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.012 280.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.012 210.7
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.013 217.5
KCl (mp-23193) <1 0 0> <1 1 0> 0.018 210.4
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.024 210.7
Te2W (mp-22693) <1 1 0> <0 0 1> 0.027 224.3
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.028 299.0
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.029 183.5
SiC (mp-11714) <1 1 1> <0 0 1> 0.029 333.0
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.029 217.5
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.029 283.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
432 369 -340 -17 -0 0
369 432 -340 17 0 0
-340 -340 26 0 0 -0
-17 17 0 -10 -0 0
-0 0 0 -0 -10 -17
0 0 -0 0 -17 31
Compliance Tensor Sij (10-12Pa-1)
4.2 -4.3 -1.6 -13.9 0 0
-4.3 4.2 -1.6 13.9 0 0
-1.6 -1.6 -3.8 0 0 0
-13.9 13.9 0 -51 0 0
0 0 0 0 -51 -27.8
0 0 0 0 -27.8 16.9
Shear Modulus GV
82 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
-72 GPa
Bulk Modulus KR
-95 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
-33 GPa
Elastic Anisotropy
-11.99
Poisson's Ratio
0.58

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: O Ni_pv
Final Energy/Atom
-4.5757 eV
Corrected Energy
-17.2958 eV
-17.2958 eV = -13.7272 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
  • 88720
  • 78698
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)