LiCrCo3O8

High-Entropy Materials HEA

MP-ID: mp-758629 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

LiCrCo3O8

MP-ID

mp-758629

Elements

Sites

Density

4.2802

g/cm³

Volume

282.22

Å³

Cell a

5.7438

Cell b

5.7317

Cell c

10.4572

α Angle

74.46

β Angle

89.83

γ Angle

120.35

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
17.86	4.9671	100.0	(0,0,2)
36.17	2.4836	4.0	(0,0,4)
36.57	2.4572	9.6	(2,-2,0)
36.78	2.4437	9.5	(2,0,0)
36.86	2.4384	9.5	(0,2,2)
38.19	2.3565	2.5	(2,-2,-2)
38.24	2.3534	2.5	(2,0,2)
38.31	2.3494	2.5	(0,2,0)
43.62	2.0751	15.0	(2,-2,2)
43.93	2.0610	14.7	(2,0,-2)
44.01	2.0573	14.6	(0,2,4)
47.67	1.9079	2.6	(2,0,4)
47.71	1.9062	2.6	(0,2,-2)
47.75	1.9049	2.6	(2,-2,-4)
55.50	1.6557	1.0	(0,0,6)
56.74	1.6224	4.9	(2,-2,4)
57.11	1.6128	4.8	(2,0,-4)
57.19	1.6108	4.8	(0,2,6)
62.28	1.4908	3.7	(2,0,6)
62.31	1.4902	3.7	(0,2,-4)
62.45	1.4872	3.7	(2,-2,-6)
64.94	1.4359	4.0	(4,-2,0)
65.10	1.4329	3.9	(2,-4,-2)
65.41	1.4268	3.9	(2,2,2)

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Energy Properties

Formation Energy/atom

-1.50788

eV/atom

Energy/atom

-7.08833

eV/atom

Energy above Hull

0.0258

eV/atom

Uncorrected Energy

-6.1338

eV/atom

Volume/atom

10.85

Å³

c/a Ratio

1.8206

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.042520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0318

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5781

J/mol·K

Ω Parameter

1.2518

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.269%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8944

smaller = more stable mixing

VEC

5.077

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.415

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7443

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyyue aaaefrwj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758629

Reference Citation

The crystal structure and related material properties of LiCrCo3O8 were obtained from the Materials Project database (MP-ID: mp-758629, 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_LiCrCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74378531
_cell_length_b   5.73169608
_cell_length_c   10.45716983
_cell_angle_alpha   74.45995063
_cell_angle_beta   89.82624938
_cell_angle_gamma   120.35296950
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCrCo3O8
_chemical_formula_sum   'Li2 Cr2 Co6 O16'
_cell_volume   282.22321667
_cell_formula_units_Z   2
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  0.24867300  0.49943500  0.25095700  1.0
  Li  Li1  1  0.75131300  0.50055500  0.74905000  1.0
  Cr  Cr2  1  0.50024600  0.00021300  0.49987200  1.0
  Cr  Cr3  1  0.99996300  0.00001400  0.00002400  1.0
  Co  Co4  1  0.49999700  0.49998100  0.00000800  1.0
  Co  Co5  1  0.00002400  0.50003100  0.50000800  1.0
  Co  Co6  1  0.49997900  0.99999000  0.00001000  1.0
  Co  Co7  1  0.00001500  0.99997000  0.50001000  1.0
  Co  Co8  1  0.99997500  0.49999100  0.00000900  1.0
  Co  Co9  1  0.49997600  0.49998600  0.50000200  1.0
  O  O10  1  0.63379200  0.26896100  0.09740800  1.0
  O  O11  1  0.13435200  0.27004500  0.59734900  1.0
  O  O12  1  0.86560400  0.72990800  0.40266600  1.0
  O  O13  1  0.36617300  0.73100800  0.90260000  1.0
  O  O14  1  0.14179800  0.75932200  0.09815100  1.0
  O  O15  1  0.64163000  0.75705700  0.59991600  1.0
  O  O16  1  0.88435000  0.24176500  0.39951700  1.0
  O  O17  1  0.38519000  0.24250300  0.90162600  1.0
  O  O18  1  0.35663900  0.71628300  0.39904600  1.0
  O  O19  1  0.85613000  0.71257900  0.90112700  1.0
  O  O20  1  0.14383600  0.28739500  0.09889400  1.0
  O  O21  1  0.64334900  0.28369100  0.60095000  1.0
  O  O22  1  0.61476600  0.75745700  0.09839600  1.0
  O  O23  1  0.11570500  0.75827200  0.60045700  1.0
  O  O24  1  0.35835800  0.24294700  0.40008100  1.0
  O  O25  1  0.85816800  0.24064300  0.90186700  1.0

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