CoO2
Traditional Materials TRAMP-ID: mp-1063324 · Space group: C2/m (#12)
Basic Information
Formula
CoO2
MP-ID
mp-1063324
Elements
2
Sites
3
Density
1.8599
g/cm³
Volume
81.19
ų
Cell a
3.0796
Å
Cell b
2.8593
Å
Cell c
13.0177
Å
α Angle
117.16
°
β Angle
90.00
°
γ Angle
122.58
°
Space Group
C2/m
Point Group
2/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 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.08 | 10.9421 | 100.0 | (0,0,1) |
| 16.20 | 5.4711 | 15.3 | (0,0,2) |
| 24.40 | 3.6474 | 3.2 | (0,0,3) |
| 34.78 | 2.5794 | 1.3 | (1,-1,1) |
| 34.78 | 2.5794 | 1.3 | (1,0,-1) |
| 36.66 | 2.4515 | 1.9 | (1,-1,0) |
| 36.66 | 2.4515 | 1.9 | (1,0,0) |
| 40.25 | 2.2406 | 1.9 | (1,-1,-1) |
| 40.25 | 2.2406 | 1.9 | (1,0,1) |
| 41.19 | 2.1918 | 1.2 | (0,1,-5) |
| 45.22 | 2.0052 | 1.5 | (1,-1,-2) |
| 45.22 | 2.0052 | 1.5 | (1,0,2) |
| 45.45 | 1.9954 | 1.2 | (0,1,-6) |
Energy Properties
Formation Energy/atom
-0.77437
eV/atom
Energy/atom
-6.45082
eV/atom
Energy above Hull
0.2981
eV/atom
Uncorrected Energy
-5.4468
eV/atom
Volume/atom
27.06
ų
c/a Ratio
4.2271
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.0009
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.036960
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
0.504
Family
Binary Alloy
Matrix Element
O · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1063324
Reference Citation
The crystal structure and related material properties of CoO2 were obtained from the Materials Project database (MP-ID: mp-1063324, 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_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07960300
_cell_length_b 2.85933169
_cell_length_c 13.01764941
_cell_angle_alpha 117.15896357
_cell_angle_beta 90.00000000
_cell_angle_gamma 122.58281942
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co1 O2'
_cell_volume 81.18740905
_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
Co Co0 1 0.00000000 0.00000000 0.50000000 1.0
O O1 1 0.82184400 0.64368700 0.58973900 1.0
O O2 1 0.17815600 0.35631300 0.41026100 1.0
