Basic Information
Formula
Li3(CoO2)4
MP-ID
mp-801079
Elements
3
Sites
15
Density
4.7255
g/cm³
Volume
135.13
ų
Cell a
5.6682
Å
Cell b
5.6988
Å
Cell c
5.7402
Å
α Angle
118.04
°
β Angle
91.59
°
γ Angle
118.96
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 18.56 | 4.7811 | 100.0 | (0,0,1) |
| 19.04 | 4.6621 | 43.0 | (0,1,-1) |
| 21.74 | 4.0881 | 33.8 | (1,0,-1) |
| 22.36 | 3.9762 | 41.3 | (1,-1,1) |
| 30.37 | 2.9428 | 19.0 | (1,-1,-1) |
| 30.84 | 2.8994 | 15.3 | (1,0,1) |
| 30.99 | 2.8860 | 16.0 | (1,1,-1) |
| 31.43 | 2.8466 | 15.2 | (1,-2,1) |
| 35.61 | 2.5210 | 15.4 | (0,1,1) |
| 36.40 | 2.4683 | 29.9 | (0,2,-1) |
| 36.49 | 2.4626 | 12.5 | (2,-1,-1) |
| 37.27 | 2.4127 | 9.8 | (2,-1,1) |
| 37.52 | 2.3974 | 11.2 | (2,-2,1) |
| 37.63 | 2.3906 | 15.0 | (0,0,2) |
| 38.45 | 2.3411 | 13.0 | (2,-2,0) |
| 38.47 | 2.3402 | 18.2 | (2,0,0) |
| 38.62 | 2.3311 | 21.9 | (0,2,-2) |
| 43.57 | 2.0774 | 65.7 | (0,2,0) |
| 44.31 | 2.0441 | 46.3 | (2,0,-2) |
| 45.63 | 1.9881 | 60.3 | (2,-2,2) |
| 48.01 | 1.8952 | 1.6 | (2,-2,-1) |
| 48.57 | 1.8744 | 5.9 | (0,1,-3) |
| 48.64 | 1.8718 | 6.2 | (2,1,-1) |
| 48.65 | 1.8717 | 9.8 | (2,0,1) |
Energy Properties
Formation Energy/atom
-1.12713
eV/atom
Energy/atom
-6.05007
eV/atom
Energy above Hull
0.5069
eV/atom
Uncorrected Energy
-5.2469
eV/atom
Volume/atom
9.01
ų
c/a Ratio
1.0127
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
10.9991
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.081400
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.533
Element Family
N/A
Solute Fraction
0.467
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.331
Family
O-rich Multi-Component
Matrix Element
O · 0.533
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-801079
Reference Citation
The crystal structure and related material properties of Li3(CoO2)4 were obtained from the Materials Project database (MP-ID: mp-801079, 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_Li3(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66820600
_cell_length_b 5.69874606
_cell_length_c 5.74022801
_cell_angle_alpha 118.04383518
_cell_angle_beta 91.59198605
_cell_angle_gamma 118.95784448
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3(CoO2)4
_chemical_formula_sum 'Li3 Co4 O8'
_cell_volume 135.13026119
_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
Li Li0 1 0.49921100 0.00142200 0.00145000 1.0
Li Li1 1 0.99730700 0.99906900 0.50240700 1.0
Li Li2 1 0.49330600 0.50014200 0.00726300 1.0
Co Co3 1 0.99885600 0.49967100 0.50102100 1.0
Co Co4 1 0.00139100 0.00242000 0.00054100 1.0
Co Co5 1 0.49864100 0.49955000 0.50115900 1.0
Co Co6 1 0.49834200 0.99958700 0.50119600 1.0
O O7 1 0.82481400 0.06678000 0.71578700 1.0
O O8 1 0.71783400 0.48970300 0.28199200 1.0
O O9 1 0.30593100 0.04121500 0.71742100 1.0
O O10 1 0.20358600 0.48371300 0.28032900 1.0
O O11 1 0.79562800 0.51632000 0.72053400 1.0
O O12 1 0.69149800 0.95808800 0.28473200 1.0
O O13 1 0.27996100 0.51024800 0.72006600 1.0
O O14 1 0.17240400 0.93243100 0.28666000 1.0
