CoO2
Traditional Materials TRAMP-ID: mp-856161 · Space group: Cmce (#64)
Basic Information
Formula
CoO2
MP-ID
mp-856161
Elements
2
Sites
12
Density
4.8631
g/cm³
Volume
124.20
ų
Cell a
2.7515
Å
Cell b
9.5811
Å
Cell c
4.9179
Å
α Angle
104.85
°
β Angle
89.36
°
γ Angle
97.55
°
Space Group
Cmce
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 |
|---|---|---|---|
| 19.34 | 4.5895 | 100.0 | (0,2,0) |
| 36.54 | 2.4588 | 7.4 | (0,1,-2) |
| 38.44 | 2.3416 | 7.5 | (1,0,1) |
| 38.73 | 2.3247 | 7.6 | (1,-2,1) |
| 38.82 | 2.3196 | 7.4 | (1,1,-1) |
| 39.07 | 2.3053 | 7.4 | (1,-1,-1) |
| 39.26 | 2.2948 | 3.6 | (0,4,0) |
| 41.64 | 2.1691 | 8.2 | (0,1,2) |
| 41.71 | 2.1656 | 8.2 | (0,3,-2) |
| 42.06 | 2.1484 | 1.6 | (1,1,1) |
| 42.43 | 2.1306 | 1.6 | (1,2,-1) |
| 42.60 | 2.1225 | 1.6 | (1,-3,1) |
| 42.89 | 2.1085 | 1.6 | (1,-2,-1) |
| 47.39 | 1.9185 | 1.0 | (0,2,2) |
| 47.48 | 1.9148 | 1.0 | (0,4,-2) |
| 47.66 | 1.9081 | 7.3 | (1,2,1) |
| 48.01 | 1.8949 | 7.1 | (1,3,-1) |
| 48.39 | 1.8809 | 7.2 | (1,-4,1) |
| 48.64 | 1.8718 | 7.0 | (1,-3,-1) |
| 54.66 | 1.6793 | 5.9 | (0,3,2) |
| 54.77 | 1.6760 | 5.8 | (0,5,-2) |
| 60.52 | 1.5298 | 1.3 | (0,6,0) |
| 63.20 | 1.4714 | 3.7 | (1,4,1) |
| 63.51 | 1.4648 | 3.6 | (1,5,-1) |
Energy Properties
Formation Energy/atom
-0.98335
eV/atom
Energy/atom
-6.65979
eV/atom
Energy above Hull
0.0891
eV/atom
Uncorrected Energy
-9.3728
eV/atom
Volume/atom
10.35
ų
c/a Ratio
1.7874
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
AFM
Mag. Sites
4
Magnetization/Volume
0.000000
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
0.643
Family
Binary Alloy
Matrix Element
O · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-856161
Reference Citation
The crystal structure and related material properties of CoO2 were obtained from the Materials Project database (MP-ID: mp-856161, 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 2.75148247
_cell_length_b 9.58106396
_cell_length_c 4.91790324
_cell_angle_alpha 104.84503455
_cell_angle_beta 89.35958839
_cell_angle_gamma 97.55062870
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co4 O8'
_cell_volume 124.19826226
_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 0.54075945 0.99265205 0.50120413 1.0
Co Co1 1 0.29396553 0.49559395 0.74768691 1.0
Co Co2 1 0.04077495 0.99265641 0.00123268 1.0
Co Co3 1 0.79396044 0.49559897 0.24765567 1.0
O O4 1 -0.00555593 0.89069998 0.61859374 1.0
O O5 1 0.49444543 0.89069625 0.11862252 1.0
O O6 1 0.33876998 0.59754112 0.46629103 1.0
O O7 1 0.83875832 0.59754041 0.96628507 1.0
O O8 1 0.08710517 0.09465522 0.38384740 1.0
O O9 1 0.58708885 0.09465141 0.88381428 1.0
O O10 1 0.74905833 0.39358357 0.52900446 1.0
O O11 1 0.24905749 0.39357065 0.02898512 1.0
