material

NiO2

ID:

mp-715324

DOI:

10.17188/1286668


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
-0.544 eV

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

Energy Above Hull / Atom
0.097 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
4.73 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
1.462 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
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]
InP (mp-20351) <1 1 1> <0 0 1> 0.000 61.5
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.001 130.7
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.002 132.8
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.002 158.5
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.002 143.8
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.003 26.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.003 130.7
CdTe (mp-406) <1 1 1> <1 1 0> 0.003 226.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.004 313.8
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.005 274.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.005 130.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.005 170.8
InSb (mp-20012) <1 1 1> <1 1 0> 0.005 226.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.006 143.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.006 143.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.007 211.8
C (mp-66) <1 1 1> <0 0 1> 0.007 88.8
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.007 170.0
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.008 143.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.009 65.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.011 184.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.012 88.8
CdS (mp-672) <1 0 0> <1 0 0> 0.013 117.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.014 211.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.014 90.6
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.014 209.2
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.015 52.3
InP (mp-20351) <1 1 0> <1 0 0> 0.015 196.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.016 313.8
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.018 132.8
Te2W (mp-22693) <1 1 0> <1 0 0> 0.018 222.3
CdS (mp-672) <1 1 1> <1 1 0> 0.019 203.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.019 170.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.020 170.8
BN (mp-984) <1 0 0> <1 1 0> 0.021 113.2
CdS (mp-672) <1 0 1> <1 0 1> 0.021 132.8
InAs (mp-20305) <1 0 0> <1 1 1> 0.022 189.2
ZnO (mp-2133) <1 0 0> <1 0 1> 0.025 103.3
BN (mp-984) <1 1 1> <1 0 0> 0.027 274.6
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.028 189.2
CeO2 (mp-20194) <1 0 0> <1 1 1> 0.029 118.3
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.031 165.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.031 135.9
Si (mp-149) <1 0 0> <1 1 1> 0.032 118.3
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.032 156.9
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.033 300.7
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.034 78.4
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.039 143.8
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.039 274.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.040 65.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
300 61 1 3 0 0
61 300 1 -3 0 0
1 1 8 0 0 0
3 -3 0 2 0 0
0 0 0 0 2 3
0 0 0 0 3 120
Compliance Tensor Sij (10-12Pa-1)
3.5 -0.8 -0.5 -5.9 0 0
-0.8 3.5 -0.5 5.9 0 0
-0.5 -0.5 124.7 0 0 0
-5.9 5.9 0 547.2 0 0
0 0 0 0 547.2 -11.9
0 0 0 0 -11.9 8.6
Shear Modulus GV
61 GPa
Bulk Modulus KV
82 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
82.60
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
132
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Ni_pv O
Final Energy/Atom
-4.5703 eV
Corrected Energy
-34.5587 eV
-34.5587 eV = -27.4215 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:
  • 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)