CoO2
Traditional Materials TRAMP-ID: mp-1062939 · Space group: R-3m (#166)
Basic Information
Formula
CoO2
MP-ID
mp-1062939
Elements
2
Sites
12
Density
4.5450
g/cm³
Volume
132.89
ų
Cell a
4.7894
Å
Cell b
5.1761
Å
Cell c
5.6413
Å
α Angle
105.12
°
β Angle
88.04
°
γ Angle
80.91
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 18.02 | 4.9215 | 100.0 | (0,1,0) |
| 36.52 | 2.4607 | 4.1 | (0,2,0) |
| 36.88 | 2.4373 | 3.6 | (1,0,2) |
| 38.08 | 2.3631 | 3.4 | (1,1,-2) |
| 38.18 | 2.3572 | 3.2 | (2,0,0) |
| 38.64 | 2.3304 | 12.3 | (1,-1,2) |
| 39.43 | 2.2855 | 11.3 | (2,1,0) |
| 39.60 | 2.2757 | 11.5 | (1,0,-2) |
| 43.90 | 2.0623 | 2.1 | (1,1,2) |
| 45.12 | 2.0096 | 1.9 | (1,2,-2) |
| 45.45 | 1.9957 | 1.9 | (2,-1,0) |
| 48.38 | 1.8814 | 10.4 | (1,-2,2) |
| 48.65 | 1.8716 | 10.2 | (2,2,0) |
| 49.03 | 1.8579 | 9.9 | (1,-1,-2) |
| 56.06 | 1.6405 | 1.0 | (0,3,0) |
| 57.11 | 1.6128 | 3.2 | (1,2,2) |
| 58.26 | 1.5836 | 3.0 | (1,3,-2) |
| 58.74 | 1.5718 | 3.0 | (2,-2,0) |
| 63.21 | 1.4711 | 2.9 | (2,3,0) |
| 63.31 | 1.4689 | 2.8 | (1,-3,2) |
| 63.72 | 1.4604 | 2.7 | (1,-2,-2) |
| 66.32 | 1.4095 | 3.4 | (0,1,-4) |
| 66.33 | 1.4093 | 3.4 | (3,0,2) |
| 68.57 | 1.3685 | 3.1 | (3,1,-2) |
Energy Properties
Formation Energy/atom
-0.96593
eV/atom
Energy/atom
-6.64238
eV/atom
Energy above Hull
0.1065
eV/atom
Uncorrected Energy
-9.3554
eV/atom
Volume/atom
11.07
ų
c/a Ratio
1.1779
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.9974
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.030080
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
0.632
Family
Binary Alloy
Matrix Element
O · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1062939
Reference Citation
The crystal structure and related material properties of CoO2 were obtained from the Materials Project database (MP-ID: mp-1062939, 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 4.78941573
_cell_length_b 5.17604839
_cell_length_c 5.64124778
_cell_angle_alpha 105.12372116
_cell_angle_beta 88.03504365
_cell_angle_gamma 80.91254150
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co4 O8'
_cell_volume 132.89098901
_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
Co Co0 1 0.49991431 0.00017024 0.75010959 1.0
Co Co1 1 0.00011335 -0.00018875 0.49988228 1.0
Co Co2 1 0.49987955 0.00018590 0.25012033 1.0
Co Co3 1 0.00009125 -0.00016432 -0.00011209 1.0
O O4 1 0.79994401 0.19044259 0.79788852 1.0
O O5 1 0.79993987 0.19047306 0.29786446 1.0
O O6 1 0.29967316 0.19071556 0.54804786 1.0
O O7 1 0.29967688 0.19070224 0.04801224 1.0
O O8 1 0.70007703 0.80956252 0.95211323 1.0
O O9 1 0.70007553 0.80951740 0.45213358 1.0
O O10 1 0.20032209 0.80928578 0.70199263 1.0
O O11 1 0.20029099 0.80930078 0.20194837 1.0
