Li2Cr3CoO8

High-Entropy Materials HEA

MP-ID: mp-756414 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li2Cr3CoO8

MP-ID

mp-756414

Elements

Sites

Density

4.0744

g/cm³

Volume

145.42

Å³

Cell a

5.8359

Cell b

5.8359

Cell c

5.8359

α Angle

61.54

β Angle

61.54

γ Angle

61.54

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.27	4.8564	100.0	(1,0,0)
18.85	4.7087	21.0	(1,1,1)
35.29	2.5435	11.4	(1,1,-1)
35.60	2.5216	28.1	(2,1,0)
36.23	2.4794	14.7	(2,2,1)
37.02	2.4282	9.3	(2,0,0)
38.23	2.3543	2.7	(2,2,2)
43.37	2.0863	64.5	(2,2,0)
46.93	1.9362	6.2	(2,0,-1)
47.68	1.9075	2.3	(3,1,1)
48.42	1.8799	2.5	(3,2,2)
56.88	1.6188	7.5	(2,2,-1)
57.32	1.6074	12.6	(3,2,0)
57.97	1.5909	3.7	(3,3,1)
62.18	1.4929	19.7	(2,0,-2)
63.83	1.4582	18.2	(4,2,2)
65.40	1.4270	4.6	(2,1,-2)
65.60	1.4231	2.9	(3,1,-1)
66.61	1.4040	4.1	(4,2,1)
67.41	1.3893	4.4	(4,3,2)
73.56	1.2875	1.1	(3,-1,-1)
74.14	1.2790	3.1	(4,1,0)
74.63	1.2718	1.3	(2,-2,2)
75.39	1.2608	3.6	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.05485

eV/atom

Energy/atom

-7.73300

eV/atom

Energy above Hull

0.0555

eV/atom

Uncorrected Energy

-6.7951

eV/atom

Volume/atom

10.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9956

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.061860

μB/Å³

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

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhyb aaadawza

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756414

Reference Citation

The crystal structure and related material properties of Li2Cr3CoO8 were obtained from the Materials Project database (MP-ID: mp-756414, 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   5.83594223
_cell_length_b   5.83594223
_cell_length_c   5.83594233
_cell_angle_alpha   61.54419167
_cell_angle_beta   61.54419167
_cell_angle_gamma   61.54419461
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr3CoO8
_chemical_formula_sum   'Li2 Cr3 Co1 O8'
_cell_volume   145.41608142
_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  0.87572700  0.87572700  0.87572700  1.0
  Li  Li1  1  0.12427300  0.12427300  0.12427300  1.0
  Cr  Cr2  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr3  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr4  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.73530200  0.73530200  0.73530200  1.0
  O  O7  1  0.73151300  0.73151300  0.29109700  1.0
  O  O8  1  0.73151300  0.29109700  0.73151300  1.0
  O  O9  1  0.29109700  0.73151300  0.73151300  1.0
  O  O10  1  0.70890300  0.26848700  0.26848700  1.0
  O  O11  1  0.26848700  0.70890300  0.26848700  1.0
  O  O12  1  0.26848700  0.26848700  0.70890300  1.0
  O  O13  1  0.26469800  0.26469800  0.26469800  1.0

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