material

NiO2

ID:

mp-715436

DOI:

10.17188/1286671


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
Non-magnetic
Formation Energy / Atom
-0.551 eV

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

Energy Above Hull / Atom
0.090 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
3.30 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
1.785 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
2/m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-2657) <1 1 1> <0 0 1> -0.860 259.6
Ni (mp-23) <1 1 0> <0 0 1> -0.775 123.0
TiO2 (mp-390) <1 0 1> <0 0 1> -0.767 239.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> -0.584 307.5
Ag (mp-124) <1 1 0> <0 0 1> -0.582 170.8
Ni (mp-23) <1 0 0> <0 0 1> -0.562 61.5
LaF3 (mp-905) <1 0 1> <0 0 1> -0.556 280.1
SiC (mp-8062) <1 0 0> <0 0 1> -0.531 170.8
TiO2 (mp-390) <0 0 1> <0 0 1> -0.513 143.5
GaN (mp-804) <1 0 1> <0 0 1> -0.494 75.2
Mg (mp-153) <1 1 0> <0 0 1> -0.475 116.1
MgF2 (mp-1249) <1 0 0> <0 0 1> -0.472 143.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> -0.469 136.6
DyScO3 (mp-31120) <1 0 0> <0 0 1> -0.452 136.6
SiC (mp-11714) <1 1 0> <0 0 1> -0.430 321.1
TbScO3 (mp-31119) <1 0 0> <0 0 1> -0.410 136.6
YVO4 (mp-19133) <0 0 1> <0 0 1> -0.374 266.5
ZrO2 (mp-2858) <1 0 0> <0 0 1> -0.361 170.8
BaF2 (mp-1029) <1 1 0> <0 0 1> -0.352 334.8
Mg (mp-153) <1 0 1> <0 0 1> -0.352 75.2
ZnO (mp-2133) <1 0 0> <0 0 1> -0.346 211.8
BaF2 (mp-1029) <1 0 0> <0 0 1> -0.327 239.1
GaSe (mp-1943) <1 0 0> <0 0 1> -0.275 266.5
Al2O3 (mp-1143) <1 0 1> <0 0 1> -0.246 198.1
Cu (mp-30) <1 0 0> <0 0 1> -0.234 184.5
GdScO3 (mp-5690) <1 0 0> <0 0 1> -0.229 136.6
TiO2 (mp-2657) <1 1 0> <0 0 1> -0.213 280.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> -0.212 170.8
CdS (mp-672) <1 1 1> <0 0 1> -0.186 259.6
MgO (mp-1265) <1 1 0> <0 0 1> -0.156 102.5
YAlO3 (mp-3792) <1 1 1> <0 0 1> -0.146 314.3
LaF3 (mp-905) <1 0 0> <0 0 1> -0.125 266.5
YVO4 (mp-19133) <1 0 0> <0 0 1> -0.110 184.5
Fe3O4 (mp-19306) <1 0 0> <0 0 1> -0.106 293.8
AlN (mp-661) <1 0 1> <0 0 1> -0.101 88.8
LiGaO2 (mp-5854) <0 0 1> <0 0 1> -0.086 252.8
SiC (mp-11714) <1 1 1> <0 0 1> -0.035 321.1
MgF2 (mp-1249) <1 1 1> <0 0 1> -0.024 205.0
LiTaO3 (mp-3666) <1 0 0> <0 0 1> -0.019 218.6
LiAlO2 (mp-3427) <1 0 1> <0 0 1> -0.015 300.6
ZrO2 (mp-2858) <0 1 0> <0 0 1> -0.009 280.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.000 169.1
InP (mp-20351) <1 1 1> <0 0 1> 0.000 61.5
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.001 225.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.001 273.3
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.001 218.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.007 170.8
C (mp-66) <1 1 1> <0 0 1> 0.008 88.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.008 211.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.009 169.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
131 161 8 1 0 0
161 131 8 -1 -0 -0
8 8 1 -0 -0 -0
1 -1 -0 -3 -0 -0
0 0 -0 -0 -3 1
0 0 -0 -0 1 -15
Compliance Tensor Sij (10-12Pa-1)
-14 19.3 -34.8 -9.3 0 0
19.3 -14 -34.8 9.3 0 0
-34.8 -34.8 1337.4 0 0 0
-9.3 9.3 0 -304.3 0 0
0 0 0 0 -304.3 -18.6
0 0 0 0 -18.6 -66.6
Shear Modulus GV
1 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
78.09
Poisson's Ratio
0.46

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
110
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Ni_pv O
Final Energy/Atom
-4.5771 eV
Corrected Energy
-34.5999 eV
-34.5999 eV = -27.4627 eV (uncorrected energy) - 4.3280 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)