material

NiO2
ID:

mp-25210
Tags: Nickel(IV) oxide Nickel 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
NM
Formation Energy / Atom
-0.569 eV

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

Energy Above Hull / Atom
0.126 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
4.63 g/cm3

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

Decomposes To
Ni3O4 + O2
Band Gap
1.587 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

Electronic Structure

Topological data for ICSD ID 78698 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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

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FWHM: 0 eV

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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

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.

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Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaNiWO6 (mvc-14986) 0.4621 0.303 4
LiSmAlF6 (mp-8315) 0.5949 0.248 4
SrLiNiF6 (mp-559663) 0.6002 0.014 4
SrLiAlF6 (mp-6591) 0.6174 0.000 4
LiV3(OF3)2 (mp-766156) 0.5836 0.082 4
CoO2 (mvc-12841) 0.0598 0.008 2
NiO2 (mvc-11547) 0.0253 0.126 2
CoO2 (mp-25476) 0.0722 0.008 2
NiO2 (mp-715324) 0.0985 0.130 2
CoO2 (mp-32686) 0.0644 0.008 2
Mn15NiO32 (mp-853227) 0.1133 0.047 3
Co3NiO8 (mp-765936) 0.1207 0.038 3
Mn15CrO32 (mp-771190) 0.1126 0.049 3
TiMn9O20 (mp-771265) 0.1254 0.059 3
Mn3NiO8 (mp-778304) 0.1235 0.086 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

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Ni_pv O
Final Energy/Atom
-4.6046 eV
Corrected Energy
-17.3825 eV
-17.3825 eV = -13.8139 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
  • 78698
  • 88720
Submitted by
User remarks:
  • Nickel oxide

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)