material

NiO2

ID:

mp-25595

DOI:

10.17188/1200792


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
-0.537 eV

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

Energy Above Hull / Atom
0.103 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
4.88 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
1.499 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

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]
SiC (mp-8062) <1 0 0> <1 0 0> 0.002 249.9
Ag (mp-124) <1 0 0> <1 0 0> 0.002 312.4
Au (mp-81) <1 0 0> <1 0 0> 0.003 312.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.005 108.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.007 108.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.007 62.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.008 88.4
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.011 108.2
GaN (mp-804) <0 0 1> <1 1 1> 0.018 108.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.019 312.4
Mg (mp-153) <1 0 0> <1 0 0> 0.020 249.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.022 62.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.024 249.9
CdS (mp-672) <0 0 1> <1 1 1> 0.032 108.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.034 312.4
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.046 265.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.046 312.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.049 62.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.050 312.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.053 88.4
CsI (mp-614603) <1 1 1> <1 1 1> 0.054 108.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.070 88.4
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.072 265.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.075 312.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.075 62.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.084 249.9
Ni (mp-23) <1 0 0> <1 0 0> 0.087 62.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.103 312.4
Ag (mp-124) <1 1 0> <1 1 0> 0.104 265.1
CdS (mp-672) <1 0 0> <1 0 0> 0.125 312.4
GaN (mp-804) <1 0 0> <1 0 0> 0.126 249.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.126 312.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.126 62.5
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.129 88.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.133 176.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.142 187.4
C (mp-48) <1 0 0> <1 1 0> 0.154 176.7
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.156 187.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.158 312.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.170 62.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.175 312.4
Au (mp-81) <1 1 0> <1 1 0> 0.185 265.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.187 265.1
InP (mp-20351) <1 0 0> <1 0 0> 0.190 312.4
WS2 (mp-224) <1 1 0> <1 0 0> 0.204 312.4
C (mp-48) <1 1 0> <1 1 0> 0.206 265.1
Si (mp-149) <1 1 1> <1 0 0> 0.207 312.4
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.209 312.4
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.209 249.9
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.220 88.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
161 76 76 0 0 0
76 161 76 0 0 0
76 76 161 0 0 0
0 0 0 78 0 0
0 0 0 0 78 0
0 0 0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
8.9 -2.9 -2.9 0 0 0
-2.9 8.9 -2.9 0 0 0
-2.9 -2.9 8.9 0 0 0
0 0 0 12.8 0 0
0 0 0 0 12.8 0
0 0 0 0 0 12.8
Shear Modulus GV
64 GPa
Bulk Modulus KV
105 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
105 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
28
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: O Ni_pv
Final Energy/Atom
-4.5639 eV
Corrected Energy
-69.0414 eV
-69.0414 eV = -54.7671 eV (uncorrected energy) - 8.6560 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)