NiO2
Traditional Materials TRAMP-ID: mp-1047762 · Space group: Cmcm (#63)
Basic Information
Formula
NiO2
MP-ID
mp-1047762
Elements
2
Sites
12
Density
4.9950
g/cm³
Volume
120.60
ų
Cell a
4.8644
Å
Cell b
4.8644
Å
Cell c
9.1702
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
146.24
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 19.07 | 4.6548 | 4.1 | (1,-1,0) |
| 19.36 | 4.5851 | 100.0 | (0,0,2) |
| 21.41 | 4.1507 | 76.2 | (1,-1,1) |
| 27.30 | 3.2665 | 1.9 | (1,-1,2) |
| 33.14 | 2.7035 | 51.8 | (1,0,0) |
| 34.59 | 2.5932 | 7.5 | (1,0,1) |
| 35.12 | 2.5551 | 70.0 | (1,-1,3) |
| 38.66 | 2.3288 | 4.5 | (1,0,2) |
| 38.69 | 2.3274 | 11.4 | (2,-2,0) |
| 39.30 | 2.2926 | 1.3 | (0,0,4) |
| 43.31 | 2.0891 | 44.0 | (2,-1,0) |
| 43.61 | 2.0753 | 12.7 | (2,-2,2) |
| 44.03 | 2.0566 | 10.6 | (1,-1,4) |
| 44.48 | 2.0369 | 22.2 | (2,-1,1) |
| 44.75 | 2.0251 | 22.3 | (1,0,3) |
| 47.85 | 1.9011 | 39.1 | (2,-1,2) |
| 49.21 | 1.8517 | 2.4 | (2,-2,3) |
| 52.32 | 1.7485 | 1.5 | (1,0,4) |
| 53.10 | 1.7248 | 23.6 | (2,-1,3) |
| 53.72 | 1.7064 | 19.3 | (1,-1,5) |
| 59.45 | 1.5547 | 4.2 | (3,-2,0) |
| 59.90 | 1.5442 | 1.3 | (2,-1,4) |
| 60.39 | 1.5328 | 5.7 | (3,-2,1) |
| 60.52 | 1.5299 | 2.4 | (3,-3,1) |
Energy Properties
Formation Energy/atom
-0.47329
eV/atom
Energy/atom
-5.69864
eV/atom
Energy above Hull
0.3409
eV/atom
Uncorrected Energy
-4.3936
eV/atom
Volume/atom
10.05
ų
c/a Ratio
1.8852
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.1593
μB
Mag. Ordering
FiM
Mag. Sites
10
Magnetization/Volume
0.017900
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-1047762
Reference Citation
The crystal structure and related material properties of NiO2 were obtained from the Materials Project database (MP-ID: mp-1047762, 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 4.86442974
_cell_length_b 4.86442974
_cell_length_c 9.17019700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.23587985
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiO2
_chemical_formula_sum 'Ni4 O8'
_cell_volume 120.59842670
_cell_formula_units_Z 4
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 0.13440600 0.86559400 0.07096500 1.0
Ni Ni1 1 0.86559400 0.13440600 0.92903500 1.0
Ni Ni2 1 0.13440600 0.86559400 0.42903500 1.0
Ni Ni3 1 0.86559400 0.13440600 0.57096500 1.0
O O4 1 0.76399500 0.23600500 0.38910000 1.0
O O5 1 0.23600500 0.76399500 0.61090000 1.0
O O6 1 0.23600500 0.76399500 0.88910000 1.0
O O7 1 0.76399500 0.23600500 0.11090000 1.0
O O8 1 0.04508700 0.95491300 0.25000000 1.0
O O9 1 0.95491300 0.04508700 0.75000000 1.0
O O10 1 0.50000000 0.50000000 0.00000000 1.0
O O11 1 0.50000000 0.50000000 0.50000000 1.0
