Li2Cr2CoO6
High-Entropy Materials HEAMP-ID: mp-759210 · Space group: P-1 (#2)
Basic Information
Formula
Li2Cr2CoO6
MP-ID
mp-759210
Elements
4
Sites
33
Density
4.2503
g/cm³
Volume
319.75
ų
Cell a
6.5829
Å
Cell b
6.5701
Å
Cell c
8.2814
Å
α Angle
71.03
°
β Angle
109.23
°
γ Angle
97.18
°
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 |
|---|---|---|---|
| 18.27 | 4.8569 | 100.0 | (1,-1,-1) |
| 36.16 | 2.4838 | 11.4 | (0,0,3) |
| 36.22 | 2.4803 | 11.3 | (1,2,-1) |
| 36.28 | 2.4763 | 11.5 | (2,1,1) |
| 37.02 | 2.4285 | 3.9 | (2,-2,-2) |
| 37.69 | 2.3865 | 3.1 | (1,-1,2) |
| 37.81 | 2.3793 | 3.0 | (2,1,-2) |
| 37.95 | 2.3711 | 3.0 | (1,2,2) |
| 43.70 | 2.0714 | 20.4 | (3,0,0) |
| 43.72 | 2.0706 | 20.3 | (0,3,0) |
| 43.73 | 2.0700 | 20.2 | (1,-1,-4) |
| 47.59 | 1.9109 | 3.3 | (2,-2,1) |
| 47.74 | 1.9051 | 3.3 | (3,0,-3) |
| 47.92 | 1.8985 | 3.2 | (0,3,3) |
| 56.87 | 1.6190 | 1.2 | (3,-3,-3) |
| 57.38 | 1.6058 | 4.8 | (4,-1,-1) |
| 57.45 | 1.6040 | 4.8 | (1,-4,-1) |
| 57.51 | 1.6024 | 4.7 | (2,-2,-5) |
| 62.81 | 1.4794 | 5.2 | (3,-3,0) |
| 62.99 | 1.4757 | 5.2 | (4,-1,-4) |
| 63.19 | 1.4715 | 5.0 | (1,-4,-4) |
| 63.92 | 1.4565 | 5.5 | (1,2,-4) |
| 64.09 | 1.4530 | 5.4 | (2,1,4) |
| 64.24 | 1.4499 | 5.4 | (3,3,0) |
Energy Properties
Formation Energy/atom
-2.01620
eV/atom
Energy/atom
-7.46575
eV/atom
Energy above Hull
0.0821
eV/atom
Uncorrected Energy
-6.5787
eV/atom
Volume/atom
9.69
ų
c/a Ratio
1.2580
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
19.0003
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.059420
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.545
Element Family
Metalloid-Nonmetal
Solute Fraction
0.455
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1685
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.7151
J/mol·K
Ω Parameter
0.9871
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.291%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0318
smaller = more stable mixing
VEC
4.273
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.589
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8429
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-759210
Reference Citation
The crystal structure and related material properties of Li2Cr2CoO6 were obtained from the Materials Project database (MP-ID: mp-759210, 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_Li2Cr2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58285801
_cell_length_b 6.57012284
_cell_length_c 8.28139145
_cell_angle_alpha 71.02577382
_cell_angle_beta 109.23081471
_cell_angle_gamma 97.18278458
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cr2CoO6
_chemical_formula_sum 'Li6 Cr6 Co3 O18'
_cell_volume 319.74560811
_cell_formula_units_Z 3
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 0.01121500 0.66679600 0.83552900 1.0
Li Li1 1 0.01231600 0.33508900 0.17030400 1.0
Li Li2 1 0.33436600 0.00011500 0.83224300 1.0
Li Li3 1 0.33230000 0.33321900 0.50109000 1.0
Li Li4 1 0.65545100 0.66653700 0.49780400 1.0
Li Li5 1 0.65435100 0.99824400 0.16302900 1.0
Cr Cr6 1 0.00029300 0.33435600 0.66860700 1.0
Cr Cr7 1 0.00485900 0.67290700 0.33580900 1.0
Cr Cr8 1 0.66180800 0.66042700 0.99752500 1.0
Cr Cr9 1 0.66637300 0.99897700 0.66472600 1.0
Cr Cr10 1 0.00244900 0.00252000 0.00341000 1.0
Cr Cr11 1 0.66421700 0.33081300 0.32992400 1.0
Co Co12 1 0.33333300 0.66666700 0.66666700 1.0
Co Co13 1 0.33243900 0.99994800 0.33261400 1.0
Co Co14 1 0.33422800 0.33338500 0.00072000 1.0
O O15 1 0.02600100 0.31763200 0.92191900 1.0
O O16 1 0.02528900 0.65171400 0.58775600 1.0
O O17 1 0.01833700 0.99422600 0.23951600 1.0
O O18 1 0.34058800 0.64862500 0.90127700 1.0
O O19 1 0.34863900 0.97690400 0.57848800 1.0
O O20 1 0.68127200 0.98005100 0.91690900 1.0
O O21 1 0.31802800 0.35642900 0.75484600 1.0
O O22 1 0.32607900 0.68470800 0.43205700 1.0
O O23 1 0.64137800 0.68161900 0.74557700 1.0
O O24 1 0.34688300 0.30783100 0.24618600 1.0
O O25 1 0.67511000 0.32338300 0.56741000 1.0
O O26 1 0.68412000 0.64731900 0.25067900 1.0
O O27 1 0.31978300 0.02550200 0.08714700 1.0
O O28 1 0.64066600 0.01570100 0.41141400 1.0
O O29 1 0.64833000 0.33910800 0.09381700 1.0
O O30 1 0.99155600 0.00995000 0.76592300 1.0
O O31 1 0.98539500 0.35328200 0.41642400 1.0
O O32 1 0.98254700 0.68601500 0.08265400 1.0
