CoO2
Traditional Materials TRAMP-ID: mp-1063268 · Space group: Cmmm (#65)
Basic Information
Formula
CoO2
MP-ID
mp-1063268
Elements
2
Sites
3
Density
0.6541
g/cm³
Volume
230.84
ų
Cell a
26.1028
Å
Cell b
26.1028
Å
Cell c
3.3297
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
174.16
°
Space Group
Cmmm
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 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 3.39 | 26.0689 | 100.0 | (1,-1,0) |
| 6.78 | 13.0345 | 22.2 | (2,-2,0) |
| 10.18 | 8.6897 | 8.1 | (3,-3,0) |
| 13.59 | 6.5172 | 3.4 | (4,-4,0) |
| 17.01 | 5.2138 | 1.5 | (5,-5,0) |
| 26.77 | 3.3298 | 1.1 | (0,0,1) |
| 27.00 | 3.3029 | 2.1 | (1,-1,1) |
| 27.65 | 3.2261 | 1.8 | (2,-2,1) |
| 28.71 | 3.1093 | 1.4 | (3,-3,1) |
Energy Properties
Formation Energy/atom
-0.66233
eV/atom
Energy/atom
-6.33878
eV/atom
Energy above Hull
0.4101
eV/atom
Uncorrected Energy
-5.3348
eV/atom
Volume/atom
76.95
ų
c/a Ratio
0.1276
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.0004
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.013000
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-1063268
Reference Citation
The crystal structure and related material properties of CoO2 were obtained from the Materials Project database (MP-ID: mp-1063268, 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 26.10282727
_cell_length_b 26.10282727
_cell_length_c 3.32974500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 174.16005992
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co1 O2'
_cell_volume 230.84453388
_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 0.47692400 0.52307600 0.50000000 1.0
O O2 1 0.52307600 0.47692400 0.50000000 1.0
