NiO2
Traditional Materials TRAMP-ID: mp-634706 · Space group: Immm (#71)
Basic Information
Formula
NiO2
MP-ID
mp-634706
Elements
2
Sites
3
Density
3.3082
g/cm³
Volume
45.52
ų
Cell a
4.3722
Å
Cell b
4.3722
Å
Cell c
4.3722
Å
α Angle
143.43
°
β Angle
110.01
°
γ Angle
81.65
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 22.24 | 3.9968 | 100.0 | (0,1,-1) |
| 26.95 | 3.3086 | 8.8 | (1,1,-1) |
| 35.42 | 2.5344 | 11.9 | (1,0,-1) |
| 35.81 | 2.5074 | 21.4 | (1,-1,1) |
| 37.36 | 2.4070 | 4.1 | (1,-1,0) |
| 44.89 | 2.0190 | 2.8 | (1,2,-2) |
| 45.38 | 1.9984 | 4.6 | (0,2,-2) |
| 46.67 | 1.9464 | 28.8 | (2,0,-1) |
| 51.25 | 1.7825 | 8.3 | (2,-1,0) |
| 53.29 | 1.7191 | 11.5 | (2,1,-2) |
| 55.55 | 1.6543 | 2.0 | (2,2,-2) |
| 56.81 | 1.6207 | 6.4 | (1,-2,2) |
| 65.37 | 1.4275 | 1.0 | (2,-2,1) |
| 65.88 | 1.4178 | 11.0 | (3,0,-1) |
| 67.88 | 1.3808 | 2.2 | (1,3,-3) |
| 68.38 | 1.3718 | 2.4 | (1,-1,-1) |
| 68.87 | 1.3633 | 5.7 | (3,1,-2) |
| 72.05 | 1.3107 | 6.6 | (3,-1,0) |
| 72.90 | 1.2975 | 5.6 | (2,-1,-1) |
| 74.09 | 1.2796 | 3.3 | (2,3,-3) |
| 74.94 | 1.2672 | 1.1 | (2,0,-2) |
| 75.89 | 1.2537 | 1.7 | (2,-2,2) |
| 79.67 | 1.2035 | 3.0 | (2,-2,0) |
| 85.60 | 1.1347 | 1.1 | (3,0,-2) |
Energy Properties
Formation Energy/atom
-0.27324
eV/atom
Energy/atom
-5.49859
eV/atom
Energy above Hull
0.5409
eV/atom
Uncorrected Energy
-4.1936
eV/atom
Volume/atom
15.17
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.9999
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.043930
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
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-634706
Reference Citation
The crystal structure and related material properties of NiO2 were obtained from the Materials Project database (MP-ID: mp-634706, 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 4.37214992
_cell_length_b 4.37214992
_cell_length_c 4.37214992
_cell_angle_alpha 143.42785541
_cell_angle_beta 110.01069167
_cell_angle_gamma 81.64518973
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiO2
_chemical_formula_sum 'Ni1 O2'
_cell_volume 45.52223464
_cell_formula_units_Z 1
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 0.50000000 0.00000000 0.50000000 1.0
O O1 1 0.32054700 0.32054700 0.00000000 1.0
O O2 1 0.67945300 0.67945300 0.00000000 1.0
