Li3Cr3CoO8
High-Entropy Materials HEAMP-ID: mp-763184 · Space group: C2/m (#12)
Basic Information
Formula
Li3Cr3CoO8
MP-ID
mp-763184
Elements
4
Sites
15
Density
4.2202
g/cm³
Volume
143.12
ų
Cell a
5.8384
Å
Cell b
5.8384
Å
Cell c
5.9369
Å
α Angle
60.09
°
β Angle
60.09
°
γ Angle
59.86
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 18.27 | 4.8554 | 100.0 | (0,0,1) |
| 36.08 | 2.4892 | 23.7 | (2,0,1) |
| 36.09 | 2.4888 | 12.0 | (2,2,1) |
| 37.03 | 2.4277 | 3.9 | (0,0,2) |
| 37.53 | 2.3964 | 3.3 | (2,2,2) |
| 37.77 | 2.3819 | 6.3 | (2,0,0) |
| 43.53 | 2.0790 | 44.1 | (2,0,2) |
| 43.75 | 2.0690 | 21.7 | (2,2,0) |
| 47.38 | 1.9186 | 3.5 | (2,2,3) |
| 47.78 | 1.9036 | 6.9 | (2,0,-1) |
| 56.89 | 1.6185 | 1.4 | (0,0,3) |
| 57.25 | 1.6092 | 9.5 | (2,0,3) |
| 57.61 | 1.6001 | 4.6 | (2,2,-1) |
| 62.59 | 1.4841 | 5.7 | (2,2,4) |
| 63.09 | 1.4736 | 11.2 | (2,0,-2) |
| 63.77 | 1.4595 | 11.8 | (4,2,2) |
| 63.92 | 1.4564 | 5.9 | (2,-2,0) |
| 66.78 | 1.4007 | 4.4 | (4,2,3) |
| 67.09 | 1.3950 | 4.3 | (2,-2,1) |
| 67.11 | 1.3948 | 4.2 | (4,2,1) |
| 75.16 | 1.2641 | 1.5 | (2,0,4) |
| 75.37 | 1.2611 | 1.1 | (4,4,3) |
| 75.66 | 1.2570 | 2.2 | (4,0,1) |
| 75.79 | 1.2552 | 1.2 | (4,2,4) |
Energy Properties
Formation Energy/atom
-2.08200
eV/atom
Energy/atom
-7.50887
eV/atom
Energy above Hull
0.0990
eV/atom
Uncorrected Energy
-6.6335
eV/atom
Volume/atom
9.54
ų
c/a Ratio
1.0169
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
11.9999
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.083840
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.533
Element Family
Metalloid-Nonmetal
Solute Fraction
0.467
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1596
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6407
J/mol·K
Ω Parameter
0.9973
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.251%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0488
smaller = more stable mixing
VEC
4.133
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.514
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8365
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-763184
Reference Citation
The crystal structure and related material properties of Li3Cr3CoO8 were obtained from the Materials Project database (MP-ID: mp-763184, 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_Li3Cr3CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83834936
_cell_length_b 5.83834936
_cell_length_c 5.93686153
_cell_angle_alpha 60.08525267
_cell_angle_beta 60.08525267
_cell_angle_gamma 59.85750331
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cr3CoO8
_chemical_formula_sum 'Li3 Cr3 Co1 O8'
_cell_volume 143.12299908
_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 0.50000000 0.50000000 0.50000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr3 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr4 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.00000000 0.00000000 1.0
Co Co6 1 0.00000000 0.00000000 0.00000000 1.0
O O7 1 0.26794500 0.26794500 0.21543300 1.0
O O8 1 0.76195600 0.76195600 0.22262800 1.0
O O9 1 0.75334900 0.26040800 0.21347000 1.0
O O10 1 0.73959200 0.24665100 0.78653000 1.0
O O11 1 0.26040800 0.75334900 0.21347000 1.0
O O12 1 0.24665100 0.73959200 0.78653000 1.0
O O13 1 0.23804400 0.23804400 0.77737200 1.0
O O14 1 0.73205500 0.73205500 0.78456700 1.0
