CoO2
Traditional Materials TRAMP-ID: mp-1041988 · Space group: Imma (#74)
Basic Information
Formula
CoO2
MP-ID
mp-1041988
Elements
2
Sites
12
Density
4.8499
g/cm³
Volume
124.54
ų
Cell a
5.5383
Å
Cell b
5.5383
Å
Cell c
5.5383
Å
α Angle
117.81
°
β Angle
116.81
°
γ Angle
94.73
°
Space Group
Imma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 | 4.5904 | 15.3 | (0,1,-1) |
| 19.51 | 4.5490 | 44.6 | (1,0,-1) |
| 23.72 | 3.7514 | 40.1 | (1,1,-1) |
| 30.82 | 2.9017 | 64.4 | (1,-1,1) |
| 32.44 | 2.7596 | 51.8 | (1,1,-2) |
| 36.74 | 2.4464 | 18.0 | (1,-2,1) |
| 37.03 | 2.4275 | 100.0 | (2,-1,-1) |
| 39.23 | 2.2967 | 39.1 | (1,2,-2) |
| 39.32 | 2.2915 | 9.6 | (2,1,-2) |
| 44.48 | 2.0370 | 9.4 | (2,-2,0) |
| 48.54 | 1.8757 | 4.1 | (2,2,-2) |
| 49.31 | 1.8481 | 2.3 | (2,-1,-2) |
| 50.77 | 1.7983 | 9.8 | (0,3,-2) |
| 51.00 | 1.7908 | 1.4 | (3,0,-2) |
| 51.02 | 1.7901 | 8.8 | (3,-1,-1) |
| 53.81 | 1.7038 | 1.2 | (2,2,-3) |
| 55.84 | 1.6466 | 9.7 | (1,-3,2) |
| 56.40 | 1.6313 | 9.8 | (3,-1,-2) |
| 58.88 | 1.5685 | 16.2 | (3,1,-3) |
| 58.94 | 1.5670 | 36.4 | (2,-3,1) |
| 59.28 | 1.5588 | 2.7 | (3,-2,-1) |
| 60.51 | 1.5301 | 5.6 | (0,3,-3) |
| 61.12 | 1.5163 | 3.2 | (3,0,-3) |
| 64.10 | 1.4528 | 14.2 | (2,3,-3) |
Energy Properties
Formation Energy/atom
-0.81862
eV/atom
Energy/atom
-6.49507
eV/atom
Energy above Hull
0.2538
eV/atom
Uncorrected Energy
-5.4911
eV/atom
Volume/atom
10.38
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
9.9979
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.080280
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
0.533
Family
Binary Alloy
Matrix Element
O · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1041988
Reference Citation
The crystal structure and related material properties of CoO2 were obtained from the Materials Project database (MP-ID: mp-1041988, 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 5.53834297
_cell_length_b 5.53834297
_cell_length_c 5.53834297
_cell_angle_alpha 117.81253406
_cell_angle_beta 116.80868824
_cell_angle_gamma 94.72693215
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co4 O8'
_cell_volume 124.53609844
_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 0.61262700 0.86262700 0.75000000 1.0
Co Co1 1 0.38737300 0.13737300 0.25000000 1.0
Co Co2 1 0.00000000 0.00000000 0.50000000 1.0
Co Co3 1 0.00000000 0.50000000 0.00000000 1.0
O O4 1 0.24465200 0.23395700 0.48930500 1.0
O O5 1 0.21574700 0.25268800 0.96305800 1.0
O O6 1 0.24465200 0.75534600 0.01069500 1.0
O O7 1 0.78963000 0.25268800 0.53694200 1.0
O O8 1 0.21037000 0.74731200 0.46305800 1.0
O O9 1 0.78425300 0.74731200 0.03694200 1.0
O O10 1 0.75534800 0.24465400 0.98930500 1.0
O O11 1 0.75534800 0.76604300 0.51069500 1.0
