CoO2
Traditional Materials TRAMP-ID: mp-1047639 · Space group: Cmcm (#63)
Basic Information
Formula
CoO2
MP-ID
mp-1047639
Elements
2
Sites
12
Density
4.7915
g/cm³
Volume
126.05
ų
Cell a
4.8762
Å
Cell b
4.8762
Å
Cell c
9.3204
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
145.33
°
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 |
|---|---|---|---|
| 19.04 | 4.6602 | 100.0 | (0,0,2) |
| 19.07 | 4.6547 | 5.8 | (1,-1,0) |
| 21.34 | 4.1643 | 84.1 | (1,-1,1) |
| 27.08 | 3.2933 | 1.9 | (1,-1,2) |
| 32.28 | 2.7736 | 50.0 | (1,0,0) |
| 33.72 | 2.6584 | 9.6 | (1,0,1) |
| 34.72 | 2.5841 | 61.4 | (1,-1,3) |
| 37.74 | 2.3834 | 3.6 | (1,0,2) |
| 38.64 | 2.3301 | 1.5 | (0,0,4) |
| 38.69 | 2.3274 | 12.2 | (2,-2,0) |
| 42.63 | 2.1209 | 47.2 | (2,-1,0) |
| 43.43 | 2.0836 | 9.5 | (1,-1,4) |
| 43.46 | 2.0822 | 7.0 | (2,-2,2) |
| 43.75 | 2.0690 | 18.3 | (1,0,3) |
| 43.77 | 2.0681 | 24.1 | (2,-1,1) |
| 47.08 | 1.9304 | 33.7 | (2,-1,2) |
| 48.90 | 1.8627 | 2.5 | (2,-2,3) |
| 51.20 | 1.7841 | 2.1 | (1,0,4) |
| 52.22 | 1.7517 | 22.2 | (2,-1,3) |
| 52.91 | 1.7305 | 17.7 | (1,-1,5) |
| 58.88 | 1.5685 | 1.2 | (2,-1,4) |
| 58.91 | 1.5676 | 4.9 | (3,-2,0) |
| 59.51 | 1.5534 | 9.9 | (0,0,6) |
| 59.77 | 1.5471 | 13.4 | (1,0,5) |
Energy Properties
Formation Energy/atom
-0.83762
eV/atom
Energy/atom
-6.51407
eV/atom
Energy above Hull
0.2348
eV/atom
Uncorrected Energy
-5.5101
eV/atom
Volume/atom
10.50
ų
c/a Ratio
1.9114
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0011
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.031740
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
0.546
Family
Binary Alloy
Matrix Element
O · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1047639
Reference Citation
The crystal structure and related material properties of CoO2 were obtained from the Materials Project database (MP-ID: mp-1047639, 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 4.87616328
_cell_length_b 4.87616328
_cell_length_c 9.32042300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.33339970
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co4 O8'
_cell_volume 126.05260344
_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 0.13476200 0.86523800 0.07264200 1.0
Co Co1 1 0.86523800 0.13476200 0.92735800 1.0
Co Co2 1 0.13476200 0.86523800 0.42735800 1.0
Co Co3 1 0.86523800 0.13476200 0.57264200 1.0
O O4 1 0.76432000 0.23568000 0.39689200 1.0
O O5 1 0.23568000 0.76432000 0.60310800 1.0
O O6 1 0.23568000 0.76432000 0.89689200 1.0
O O7 1 0.76432000 0.23568000 0.10310800 1.0
O O8 1 0.06664200 0.93335800 0.25000000 1.0
O O9 1 0.93335800 0.06664200 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
