material

NaNiO2
ID:

mp-19149
DOI:

10.17188/1193973

Tags: Sodium niccolate(III) Sodium dioxoniccolate(III) Sodium nickel dioxide

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
-1.252 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
4.60 g/cm3

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

Decomposes To
Stable
Band Gap
0.842 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
C2/m [12]
Hall
-C 2y
Point Group
1
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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.

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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]
AlN (mp-661) <1 0 0> <1 0 -1> 0.004 125.9
Ni (mp-23) <1 1 0> <0 0 1> 0.004 139.1
BN (mp-984) <1 1 1> <0 0 1> 0.008 170.0
GaSe (mp-1943) <1 0 1> <1 0 1> 0.013 208.0
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.018 32.3
TiO2 (mp-390) <1 1 1> <0 0 1> 0.019 108.2
Ni (mp-23) <1 1 1> <1 0 0> 0.020 339.3
AlN (mp-661) <1 1 1> <0 0 1> 0.020 170.0
AlN (mp-661) <1 1 0> <0 0 1> 0.020 108.2
CdWO4 (mp-19387) <0 1 1> <0 1 1> 0.023 161.7
LaAlO3 (mp-2920) <1 0 1> <0 1 1> 0.035 226.3
KCl (mp-23193) <1 1 1> <1 0 1> 0.044 286.0
NdGaO3 (mp-3196) <1 1 0> <1 1 -1> 0.051 302.6
C (mp-48) <1 1 0> <1 0 -1> 0.052 197.9
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.054 312.4
CdS (mp-672) <1 1 1> <1 0 0> 0.058 210.1
BN (mp-984) <1 0 1> <0 1 0> 0.060 198.8
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.060 323.3
SiC (mp-11714) <1 1 0> <0 0 1> 0.064 108.2
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.065 177.7
BN (mp-984) <1 0 0> <1 0 0> 0.069 96.9
YAlO3 (mp-3792) <0 1 1> <1 0 -1> 0.071 143.9
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.072 258.5
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.073 104.0
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.074 104.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.078 32.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.078 145.4
C (mp-48) <0 0 1> <1 0 -1> 0.079 125.9
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.079 154.5
Te2W (mp-22693) <1 0 1> <1 0 -1> 0.084 197.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.092 129.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.092 262.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.092 145.4
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.097 113.1
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.106 30.9
GaSe (mp-1943) <1 1 0> <1 0 -1> 0.109 233.9
SiC (mp-11714) <1 0 0> <1 0 -1> 0.113 125.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.115 80.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.119 139.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.129 145.4
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.131 113.1
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.132 161.6
MoS2 (mp-1434) <1 0 1> <1 1 1> 0.132 269.5
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.134 226.2
GaTe (mp-542812) <1 0 -1> <1 1 -1> 0.136 302.6
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.138 139.1
CdWO4 (mp-19387) <1 0 1> <1 1 -1> 0.143 134.5
C (mp-66) <1 0 0> <0 0 1> 0.148 139.1
Al (mp-134) <1 1 0> <1 0 0> 0.150 113.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.156 242.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
192 48 47 0 -8 0
48 243 58 0 -12 0
47 58 170 0 -5 0
0 0 0 79 0 -16
-8 -12 -5 0 59 0
0 0 0 -16 0 60
Compliance Tensor Sij (10-12Pa-1)
5.7 -0.8 -1.3 0 0.5 0
-0.8 4.6 -1.3 0 0.7 0
-1.3 -1.3 6.7 0 0.1 0
0 0 0 13.4 0 3.7
0.5 0.7 0.1 0 17 0
0 0 0 3.7 0 17.7
Shear Modulus GV
70 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
98 GPa
Shear Modulus GVRH
68 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.22

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.08 -0.00 -0.30
-0.00 10.01 0.00
-0.30 0.00 6.99
Dielectric Tensor εij (total)
6.71 -0.00 -0.02
-0.00 15.19 0.00
-0.02 0.00 11.67
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
7.03
Polycrystalline dielectric constant εpoly
(total)
11.19
Refractive Index n
2.65
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na13Ni11O24 (mp-768107) 0.3783 0.021 3
Na9Ni11O20 (mp-765662) 0.3740 0.014 3
Na5Ti3O8 (mp-759473) 0.4507 0.044 3
NaMnO2 (mp-18957) 0.4187 0.000 3
NaPdO2 (mp-755378) 0.4479 0.069 3
Na5Li4Ti5O14 (mp-775424) 0.5336 0.017 4
Li5Mn3(FeO5)2 (mp-763788) 0.5217 0.028 4
Li3Co2SbO6 (mp-775107) 0.5239 0.266 4
Li3Y(NiO3)2 (mp-776649) 0.5261 0.077 4
Li2MnO2F (mp-765081) 0.5253 0.089 4
FeO (mp-849689) 0.5332 0.104 2
MoN (mp-2811) 0.5720 0.000 2
ZrN (mp-1014160) 0.5782 0.048 2
CaTe (mp-569170) 0.5800 0.034 2
FeO (mp-756436) 0.5108 0.146 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.5531 0.139 5
Na (mp-999501) 0.7202 0.114 1
Bi (mp-567379) 0.7192 0.059 1
Te (mp-570459) 0.7015 0.044 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Na_pv Ni_pv O
Final Energy/Atom
-4.6073 eV
Corrected Energy
-89.3770 eV
Uncorrected energy = -73.7170 eV Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV Composition-based energy adjustment (-2.541 eV/atom x 4.0 atoms) = -10.1640 eV Corrected energy = -89.3770 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 85317
  • 26609
  • 153372
  • 159388
  • 415072
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User remarks:
  • Sodium niccolate(III)

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)