Li2Cr3CoO8
High-Entropy Materials HEAMP-ID: mp-759951 · Space group: P4_332 (#212)
Basic Information
Formula
Li2Cr3CoO8
MP-ID
mp-759951
Elements
4
Sites
56
Density
4.2333
g/cm³
Volume
559.83
ų
Cell a
8.2417
Å
Cell b
8.2417
Å
Cell c
8.2417
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_332
Point Group
432
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.65 | 4.7584 | 100.0 | (1,1,1) |
| 36.15 | 2.4850 | 44.8 | (3,1,1) |
| 37.81 | 2.3792 | 10.0 | (2,2,2) |
| 43.94 | 2.0604 | 53.2 | (4,0,0) |
| 48.12 | 1.8908 | 9.0 | (3,3,1) |
| 58.16 | 1.5861 | 19.6 | (5,1,1) |
| 63.89 | 1.4570 | 31.0 | (4,4,0) |
| 67.20 | 1.3931 | 13.0 | (5,3,1) |
| 75.67 | 1.2569 | 4.5 | (5,3,3) |
| 76.70 | 1.2425 | 5.9 | (6,2,2) |
| 80.79 | 1.1896 | 7.9 | (4,4,4) |
| 83.83 | 1.1541 | 6.9 | (7,1,1) |
Energy Properties
Formation Energy/atom
-2.02196
eV/atom
Energy/atom
-7.70010
eV/atom
Energy above Hull
0.0884
eV/atom
Uncorrected Energy
-6.7622
eV/atom
Volume/atom
10.00
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
28.0000
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.050020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1164
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.2815
J/mol·K
Ω Parameter
1.2631
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.298%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0022
smaller = more stable mixing
VEC
4.357
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.067
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8053
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-759951
Reference Citation
The crystal structure and related material properties of Li2Cr3CoO8 were obtained from the Materials Project database (MP-ID: mp-759951, 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_Li2Cr3CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24173100
_cell_length_b 8.24173100
_cell_length_c 8.24173100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cr3CoO8
_chemical_formula_sum 'Li8 Cr12 Co4 O32'
_cell_volume 559.82889031
_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
Li Li0 1 0.99860500 0.99860500 0.99860500 1.0
Li Li1 1 0.25139500 0.25139500 0.25139500 1.0
Li Li2 1 0.24860500 0.74860500 0.75139500 1.0
Li Li3 1 0.50139500 0.00139500 0.49860500 1.0
Li Li4 1 0.49860500 0.50139500 0.00139500 1.0
Li Li5 1 0.75139500 0.24860500 0.74860500 1.0
Li Li6 1 0.74860500 0.75139500 0.24860500 1.0
Li Li7 1 0.00139500 0.49860500 0.50139500 1.0
Cr Cr8 1 0.12674700 0.12325300 0.62500000 1.0
Cr Cr9 1 0.12500000 0.37325300 0.87674700 1.0
Cr Cr10 1 0.12325300 0.62500000 0.12674700 1.0
Cr Cr11 1 0.37674700 0.37500000 0.62674700 1.0
Cr Cr12 1 0.37500000 0.62674700 0.37674700 1.0
Cr Cr13 1 0.37325300 0.87674700 0.12500000 1.0
Cr Cr14 1 0.62674700 0.37674700 0.37500000 1.0
Cr Cr15 1 0.62500000 0.12674700 0.12325300 1.0
Cr Cr16 1 0.62325300 0.87500000 0.87325300 1.0
Cr Cr17 1 0.87674700 0.12500000 0.37325300 1.0
Cr Cr18 1 0.87500000 0.87325300 0.62325300 1.0
Cr Cr19 1 0.87325300 0.62325300 0.87500000 1.0
Co Co20 1 0.12500000 0.87500000 0.37500000 1.0
Co Co21 1 0.37500000 0.12500000 0.87500000 1.0
Co Co22 1 0.62500000 0.62500000 0.62500000 1.0
Co Co23 1 0.87500000 0.37500000 0.12500000 1.0
O O24 1 0.11336200 0.11125500 0.38784100 1.0
O O25 1 0.11215900 0.88663800 0.61125500 1.0
O O26 1 0.10720400 0.60720400 0.89279600 1.0
O O27 1 0.13874500 0.13663800 0.86215900 1.0
O O28 1 0.11125500 0.38784100 0.11336200 1.0
O O29 1 0.14279600 0.35720400 0.64279600 1.0
O O30 1 0.13784100 0.63874500 0.36336200 1.0
O O31 1 0.13663800 0.86215900 0.13874500 1.0
O O32 1 0.36336200 0.13784100 0.63874500 1.0
O O33 1 0.36215900 0.36125500 0.86336200 1.0
O O34 1 0.35720400 0.64279600 0.14279600 1.0
O O35 1 0.38874500 0.61215900 0.61336200 1.0
O O36 1 0.36125500 0.86336200 0.36215900 1.0
O O37 1 0.39279600 0.39279600 0.39279600 1.0
O O38 1 0.38784100 0.11336200 0.11125500 1.0
O O39 1 0.38663800 0.88874500 0.88784100 1.0
O O40 1 0.61336200 0.38874500 0.61215900 1.0
O O41 1 0.61215900 0.61336200 0.38874500 1.0
O O42 1 0.60720400 0.89279600 0.10720400 1.0
O O43 1 0.63874500 0.36336200 0.13784100 1.0
O O44 1 0.61125500 0.11215900 0.88663800 1.0
O O45 1 0.64279600 0.14279600 0.35720400 1.0
O O46 1 0.63784100 0.86125500 0.63663800 1.0
O O47 1 0.63663800 0.63784100 0.86125500 1.0
O O48 1 0.86336200 0.36215900 0.36125500 1.0
O O49 1 0.86215900 0.13874500 0.13663800 1.0
O O50 1 0.85720400 0.85720400 0.85720400 1.0
O O51 1 0.88874500 0.88784100 0.38663800 1.0
O O52 1 0.86125500 0.63663800 0.63784100 1.0
O O53 1 0.89279600 0.10720400 0.60720400 1.0
O O54 1 0.88784100 0.38663800 0.88874500 1.0
O O55 1 0.88663800 0.61125500 0.11215900 1.0
