Li2CrCo3O8

High-Entropy Materials HEA

MP-ID: mp-761748 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li2CrCo3O8

MP-ID

mp-761748

Elements

Sites

Density

4.5783

g/cm³

Volume

134.44

Å³

Cell a

5.7156

Cell b

5.7156

Cell c

5.7854

α Angle

60.40

β Angle

119.60

γ Angle

120.00

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
18.67	4.7520	68.6	(0,0,1)
18.98	4.6760	84.8	(1,-1,-1)
18.98	4.6760	42.4	(1,0,0)
36.36	2.4706	19.7	(1,0,-2)
36.70	2.4491	29.2	(2,-1,-2)
36.70	2.4491	14.6	(2,-1,0)
36.86	2.4385	25.3	(2,-2,-1)
37.87	2.3760	6.6	(0,0,2)
38.51	2.3380	11.6	(2,-2,-2)
38.51	2.3380	5.8	(2,0,0)
44.57	2.0329	100.0	(2,0,-2)
48.33	1.8834	5.9	(1,-1,-3)
48.72	1.8690	3.1	(2,-2,-3)
48.72	1.8690	1.6	(2,0,1)
49.11	1.8550	3.0	(2,-3,-2)
49.11	1.8550	5.9	(3,-2,-2)
58.71	1.5726	4.3	(2,0,-3)
58.71	1.5726	8.6	(2,-2,1)
59.06	1.5642	9.6	(3,-1,-3)
59.06	1.5642	4.8	(3,-2,0)
59.29	1.5587	4.4	(3,-3,-3)
59.29	1.5587	6.1	(3,0,-2)
64.43	1.4461	9.7	(2,-2,-4)
64.43	1.4461	9.7	(0,2,-2)

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Energy Properties

Formation Energy/atom

-1.68817

eV/atom

Energy/atom

-7.00637

eV/atom

Energy above Hull

0.0196

eV/atom

Uncorrected Energy

-6.1200

eV/atom

Volume/atom

9.60

Å³

c/a Ratio

1.0122

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.037190

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

0.7944

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.069%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9755

smaller = more stable mixing

VEC

4.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.369

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyqqs aaaefusg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761748

Reference Citation

The crystal structure and related material properties of Li2CrCo3O8 were obtained from the Materials Project database (MP-ID: mp-761748, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li2CrCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71561308
_cell_length_b   5.71561360
_cell_length_c   5.78540526
_cell_angle_alpha   60.39825667
_cell_angle_beta   119.60175073
_cell_angle_gamma   120.00000740
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrCo3O8
_chemical_formula_sum   'Li2 Cr1 Co3 O8'
_cell_volume   134.44128652
_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  0.87694600  0.12305400  0.63083600  1.0
  Li  Li1  1  0.12305400  0.87694600  0.36916400  1.0
  Cr  Cr2  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co3  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co4  1  0.50000000  0.00000000  0.00000000  1.0
  Co  Co5  1  0.00000000  0.50000000  0.00000000  1.0
  O  O6  1  0.74463000  0.70743700  0.78182400  1.0
  O  O7  1  0.74463000  0.25537000  0.78182400  1.0
  O  O8  1  0.26294700  0.73705300  0.78884400  1.0
  O  O9  1  0.29256300  0.25537000  0.78182400  1.0
  O  O10  1  0.70743700  0.74463000  0.21817600  1.0
  O  O11  1  0.73705300  0.26294700  0.21115600  1.0
  O  O12  1  0.25537000  0.74463000  0.21817600  1.0
  O  O13  1  0.25537000  0.29256300  0.21817600  1.0

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