NiO2
Traditional Materials TRAMP-ID: mp-1042045 · Space group: Cm (#8)
Basic Information
Formula
NiO2
MP-ID
mp-1042045
Elements
2
Sites
48
Density
4.5561
g/cm³
Volume
528.86
ų
Cell a
5.7493
Å
Cell b
5.7493
Å
Cell c
18.8197
Å
α Angle
80.68
°
β Angle
80.68
°
γ Angle
59.93
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 4.78 | 18.4876 | 1.3 | (0,0,1) |
| 14.37 | 6.1625 | 1.3 | (0,0,3) |
| 17.86 | 4.9652 | 13.8 | (1,1,1) |
| 17.91 | 4.9533 | 24.9 | (1,0,0) |
| 18.87 | 4.7034 | 91.7 | (1,1,2) |
| 18.98 | 4.6752 | 16.8 | (1,0,-1) |
| 19.20 | 4.6219 | 13.9 | (0,0,4) |
| 19.51 | 4.5490 | 13.6 | (1,0,2) |
| 19.62 | 4.5253 | 6.1 | (1,1,-1) |
| 20.97 | 4.2372 | 10.1 | (1,1,3) |
| 21.14 | 4.2035 | 21.1 | (1,0,-2) |
| 21.93 | 4.0526 | 19.5 | (1,0,3) |
| 22.09 | 4.0244 | 38.2 | (1,1,-2) |
| 24.07 | 3.6975 | 3.0 | (0,0,5) |
| 25.08 | 3.5511 | 5.1 | (1,0,4) |
| 25.27 | 3.5243 | 2.5 | (1,1,-3) |
| 27.38 | 3.2575 | 4.2 | (1,1,5) |
| 27.62 | 3.2302 | 10.6 | (1,0,-4) |
| 31.11 | 2.8745 | 56.2 | (2,1,1) |
| 31.28 | 2.8596 | 63.1 | (1,1,6) |
| 31.53 | 2.8371 | 13.5 | (1,0,-5) |
| 32.74 | 2.7351 | 1.4 | (1,0,6) |
| 33.94 | 2.6411 | 2.1 | (0,0,7) |
| 35.48 | 2.5303 | 2.8 | (1,1,7) |
Energy Properties
Formation Energy/atom
-0.32751
eV/atom
Energy/atom
-5.55286
eV/atom
Energy above Hull
0.4866
eV/atom
Uncorrected Energy
-4.2479
eV/atom
Volume/atom
11.02
ų
c/a Ratio
3.2734
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0490
μB
Mag. Ordering
FiM
Mag. Sites
23
Magnetization/Volume
0.001980
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
O · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1042045
Reference Citation
The crystal structure and related material properties of NiO2 were obtained from the Materials Project database (MP-ID: mp-1042045, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74928225
_cell_length_b 5.74928225
_cell_length_c 18.81966337
_cell_angle_alpha 80.67543171
_cell_angle_beta 80.67543171
_cell_angle_gamma 59.93273613
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiO2
_chemical_formula_sum 'Ni16 O32'
_cell_volume 528.86295633
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.37884700 0.87256500 0.87500100 1.0
Ni Ni1 1 0.25258100 0.25258100 0.74739600 1.0
Ni Ni2 1 0.87256500 0.37884700 0.87500100 1.0
Ni Ni3 1 0.34812200 0.34812200 0.46574700 1.0
Ni Ni4 1 0.12527800 0.62315300 0.62230700 1.0
Ni Ni5 1 0.90332000 0.90332000 0.77891800 1.0
Ni Ni6 1 0.09917800 0.09917800 0.21668700 1.0
Ni Ni7 1 0.62315300 0.12527800 0.62230700 1.0
Ni Ni8 1 0.87582600 0.37602000 0.37586800 1.0
Ni Ni9 1 0.64983100 0.64983100 0.53686000 1.0
Ni Ni10 1 0.37602000 0.87582600 0.37586800 1.0
Ni Ni11 1 0.12182500 0.62604200 0.12878200 1.0
Ni Ni12 1 0.62604200 0.12182500 0.12878200 1.0
Ni Ni13 1 0.40500100 0.40500100 0.28349400 1.0
Ni Ni14 1 0.50138300 0.50138300 0.99981800 1.0
Ni Ni15 1 0.15267800 0.15267800 0.03005900 1.0
O O16 1 0.67671800 0.23773500 0.93588500 1.0
O O17 1 0.57013600 0.57013600 0.82393000 1.0
O O18 1 0.23773500 0.67671800 0.93588500 1.0
O O19 1 0.67069800 0.67069800 0.93366300 1.0
O O20 1 0.07754700 0.07754700 0.81621600 1.0
O O21 1 0.43041000 0.98334100 0.68537600 1.0
O O22 1 0.52834300 0.05614900 0.81015100 1.0
O O23 1 0.32260400 0.32260400 0.56688100 1.0
O O24 1 0.98334100 0.43041000 0.68537600 1.0
O O25 1 0.17425200 0.17425200 0.92799500 1.0
O O26 1 0.41948800 0.41948800 0.68108500 1.0
O O27 1 0.05614900 0.52834300 0.81015100 1.0
O O28 1 0.19452700 0.70369500 0.43283200 1.0
O O29 1 0.81704500 0.81704500 0.56937100 1.0
O O30 1 0.29073700 0.80456300 0.56502500 1.0
O O31 1 0.07667100 0.07667100 0.31736500 1.0
O O32 1 0.70369500 0.19452700 0.43283200 1.0
O O33 1 0.92389600 0.92389600 0.67692600 1.0
O O34 1 0.18603100 0.18603100 0.43013400 1.0
O O35 1 0.80456300 0.29073700 0.56502500 1.0
O O36 1 0.56579300 0.56579300 0.32114300 1.0
O O37 1 0.94286600 0.45993100 0.18675900 1.0
O O38 1 0.04924800 0.55527500 0.31785700 1.0
O O39 1 0.82557000 0.82557000 0.07434900 1.0
O O40 1 0.45993100 0.94286600 0.18675900 1.0
O O41 1 0.67446100 0.67446100 0.43504900 1.0
O O42 1 0.93499800 0.93499800 0.18281000 1.0
O O43 1 0.55527500 0.04924800 0.31785700 1.0
O O44 1 0.32728400 0.32728400 0.06645600 1.0
O O45 1 0.77820900 0.30688600 0.06179900 1.0
O O46 1 0.42701200 0.42701200 0.18274100 1.0
O O47 1 0.30688600 0.77820900 0.06179900 1.0
