material

NiO

ID:

mp-19009

DOI:

10.17188/1193796


Tags: Bunsenite Nickel oxide Nickel(II) oxide

Material Details

Final Magnetic Moment
2.000 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
-0.893 eV

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

Energy Above Hull / Atom
0.041 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
6.60 g/cm3

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

Decomposes To
NiO
Band Gap
2.498 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
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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]
Ni (mp-23) <1 0 0> <1 0 0> 0.002 160.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.005 320.5
InP (mp-20351) <1 1 0> <1 1 0> 0.008 50.4
InP (mp-20351) <1 0 0> <1 0 0> 0.008 35.6
CdS (mp-672) <1 0 1> <1 0 0> 0.009 195.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.029 50.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.031 71.2
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.033 151.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.036 277.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.039 226.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.050 213.7
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.055 176.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.064 123.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.064 277.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.064 89.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.065 123.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.070 267.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.074 160.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.076 302.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.085 89.0
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.086 92.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.090 50.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.091 142.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.092 35.6
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.092 201.4
BN (mp-984) <0 0 1> <1 1 1> 0.096 215.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.100 123.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.101 231.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.104 277.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.104 89.0
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.105 151.1
AlN (mp-661) <1 1 1> <1 1 0> 0.113 201.4
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.124 338.3
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.127 176.3
WS2 (mp-224) <0 0 1> <1 1 0> 0.127 176.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.128 195.9
Te2W (mp-22693) <1 1 0> <1 1 0> 0.129 226.6
LiF (mp-1138) <1 1 1> <1 0 0> 0.130 320.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.133 226.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.136 160.3
Mg (mp-153) <0 0 1> <1 1 0> 0.137 176.3
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.148 226.6
KCl (mp-23193) <1 1 1> <1 1 1> 0.150 215.9
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.152 92.5
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.155 160.3
TiO2 (mp-390) <1 1 1> <1 1 1> 0.155 215.9
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.155 124.6
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.162 100.7
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.163 125.9
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.170 160.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
326 109 109 0 0 0
109 326 109 0 0 0
109 109 326 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
181 GPa
Shear Modulus GR
97 GPa
Bulk Modulus KR
181 GPa
Shear Modulus GVRH
98 GPa
Bulk Modulus KVRH
181 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.27

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
-4.8165 eV
Corrected Energy
-12.4992 eV
-12.4992 eV = -9.6330 eV (uncorrected energy) - 2.1640 eV (MP Advanced Correction) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 61318
  • 9866
  • 61324
  • 76959
  • 28834
  • 53930
  • 53931
  • 92128
  • 24014
  • 646096
  • 24018
  • 646099
  • 43740
  • 92127
  • 76640
  • 92129
  • 92130
  • 92131
  • 92132
  • 92133
  • 61544
  • 646098
  • 28910
  • 246910
  • 76669
  • 76670

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)