material

NiO2
ID:

mp-35925
DOI:

10.17188/1207102

Tags: 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
FM
Formation Energy / Atom
-0.571 eV

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

Energy Above Hull / Atom
0.124 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
Ni3O4 + O2
Band Gap
1.660 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

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

Select an element to display a spectrum averaged over all sites of that element in the structure.

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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

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) 0.4681 0.303 4
LiCaNiF6 (mp-559584) 0.5938 0.011 4
LiCaCrF6 (mp-565468) 0.5990 0.080 4
LiCaGaF6 (mp-12829) 0.5980 0.000 4
LiV3(OF3)2 (mp-766156) 0.5935 0.082 4
CoO2 (mvc-13108) 0.0675 0.006 2
FeO2 (mvc-14925) 0.1315 0.567 2
NiO2 (mvc-11545) 0.0315 0.124 2
MnO2 (mvc-12823) 0.1411 0.014 2
NiO2 (mp-715436) 0.1113 0.124 2
TiCo3O8 (mp-765864) 0.3032 0.086 3
MnCoO4 (mp-766792) 0.3062 0.056 3
Mn3SnO8 (mp-770865) 0.2276 0.089 3
CrCo3O8 (mp-770909) 0.3141 0.105 3
Co3BiO8 (mp-774284) 0.3038 0.079 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
-4.6071 eV
Corrected Energy
-17.7362 eV
Uncorrected energy = -13.8212 eV Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV Composition-based energy adjustment (-2.541 eV/atom x 1.0 atoms) = -2.5410 eV Corrected energy = -17.7362 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 76650
Submitted by
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)