material

NiO

ID:

mp-715434

DOI:

10.17188/1286670


Tags: Nickel oxide Bunsenite

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
AFM
Formation Energy / Atom
-0.934 eV

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

Energy Above Hull / Atom
0.000 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
6.68 g/cm3

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

Decomposes To
Stable
Band Gap
2.318 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
3m
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]
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.000 150.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 275.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.005 88.4
InP (mp-20351) <1 1 0> <1 1 0> 0.009 50.0
InP (mp-20351) <1 0 0> <1 0 0> 0.009 35.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.012 88.4
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.013 91.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.013 318.2
BN (mp-984) <0 0 1> <1 1 1> 0.017 214.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.018 122.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.020 88.4
Ni (mp-23) <1 0 0> <1 0 0> 0.020 159.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.022 265.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.030 229.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.034 225.0
CdS (mp-672) <1 0 1> <1 0 0> 0.034 194.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.035 159.1
Te2W (mp-22693) <1 1 0> <1 1 0> 0.035 225.0
KCl (mp-23193) <1 1 1> <1 1 1> 0.043 214.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.044 159.1
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.049 225.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.051 318.2
AlN (mp-661) <1 1 1> <1 1 0> 0.054 200.0
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.056 225.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.068 229.8
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.080 200.0
CdS (mp-672) <0 0 1> <1 0 0> 0.086 123.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.096 225.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.108 50.0
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.111 214.3
Cu (mp-30) <1 1 1> <1 1 1> 0.112 91.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.113 70.7
Cu (mp-30) <1 1 0> <1 1 0> 0.113 75.0
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.126 100.0
Mg (mp-153) <0 0 1> <1 1 0> 0.132 175.0
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.134 125.0
Au (mp-81) <1 1 1> <1 1 1> 0.151 30.6
Au (mp-81) <1 1 0> <1 1 0> 0.152 25.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.154 88.4
Au (mp-81) <1 0 0> <1 0 0> 0.155 17.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.160 282.8
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.162 175.0
WS2 (mp-224) <0 0 1> <1 1 0> 0.163 175.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.166 212.1
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.166 214.3
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.166 200.0
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.167 175.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.192 122.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.192 275.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.193 122.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
328 111 111 0 0 0
111 328 111 0 0 0
111 111 328 0 0 0
0 0 0 91 0 0
0 0 0 0 91 0
0 0 0 0 0 91
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.9 -0.9 0 0 0
-0.9 3.7 -0.9 0 0 0
-0.9 -0.9 3.7 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 11
Shear Modulus GV
98 GPa
Bulk Modulus KV
184 GPa
Shear Modulus GR
97 GPa
Bulk Modulus KR
184 GPa
Shear Modulus GVRH
98 GPa
Bulk Modulus KVRH
184 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.08 -0.00 0.00
-0.00 5.08 0.00
0.00 0.00 5.07
Dielectric Tensor εij (total)
14.41 0.00 -0.03
0.00 14.39 -0.01
-0.03 -0.00 14.42
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.07
Polycrystalline dielectric constant εpoly
(total)
14.41
Refractive Index n
2.25
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
72
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Ni_pv O
Final Energy/Atom
-4.8574 eV
Corrected Energy
-25.1623 eV
-25.1623 eV = -19.4297 eV (uncorrected energy) - 4.3280 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 28834
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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)