Li5Cr2Co3O10

High-Entropy Materials HEA

MP-ID: mp-756240 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li5Cr2Co3O10

MP-ID

mp-756240

Elements

Sites

Density

4.3355

g/cm³

Volume

364.23

Å³

Cell a

5.1244

Cell b

10.2393

Cell c

7.7889

α Angle

108.58

β Angle

76.41

γ Angle

80.86

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
12.59	7.0309	100.0	(0,0,1)
18.41	4.8181	88.8	(1,0,0)
18.43	4.8148	32.2	(0,2,-1)
22.85	3.8916	25.6	(1,2,0)
26.43	3.3717	15.4	(1,0,2)
26.45	3.3694	25.3	(0,2,1)
29.74	3.0038	17.3	(1,-2,2)
29.75	3.0030	8.5	(1,-2,0)
33.29	2.6917	8.8	(1,2,-2)
35.44	2.5330	12.7	(1,2,2)
35.51	2.5277	8.4	(2,0,1)
35.55	2.5253	12.8	(0,4,-1)
35.92	2.4998	12.0	(0,2,-3)
35.92	2.4998	6.8	(1,0,-2)
37.21	2.4165	12.1	(0,2,2)
37.23	2.4148	12.1	(1,-2,3)
37.33	2.4090	12.4	(2,0,0)
37.41	2.4040	12.1	(1,4,-1)
38.13	2.3603	7.8	(2,2,1)
38.15	2.3587	6.4	(1,4,0)
38.41	2.3437	2.4	(0,0,3)
41.03	2.2000	1.7	(2,2,-1)
41.04	2.1990	2.8	(1,4,-2)
42.83	2.1116	3.3	(2,-2,1)

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Energy Properties

Formation Energy/atom

-1.91853

eV/atom

Energy/atom

-6.90506

eV/atom

Energy above Hull

0.0923

eV/atom

Uncorrected Energy

-6.1160

eV/atom

Volume/atom

9.11

Å³

c/a Ratio

1.5200

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0089

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.032970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2080

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0431

J/mol·K

Ω Parameter

0.6210

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.778%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0677

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.091

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8714

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjqa aaadlefv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756240

Reference Citation

The crystal structure and related material properties of Li5Cr2Co3O10 were obtained from the Materials Project database (MP-ID: mp-756240, 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_Li5Cr2Co3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12440192
_cell_length_b   10.23932367
_cell_length_c   7.78886446
_cell_angle_alpha   108.57744080
_cell_angle_beta   76.41164084
_cell_angle_gamma   80.85967148
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Cr2Co3O10
_chemical_formula_sum   'Li10 Cr4 Co6 O20'
_cell_volume   364.23187972
_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  0.00000300  0.50000400  0.49998300  1.0
  Li  Li1  1  0.00003200  0.00000600  0.50005100  1.0
  Li  Li2  1  0.50345600  0.60498800  0.41406100  1.0
  Li  Li3  1  0.50101800  0.10548200  0.41411200  1.0
  Li  Li4  1  0.49661300  0.39500700  0.58593400  1.0
  Li  Li5  1  0.49896400  0.89453100  0.58592800  1.0
  Li  Li6  1  0.50998100  0.69525200  0.78820300  1.0
  Li  Li7  1  0.50931400  0.19479600  0.78723700  1.0
  Li  Li8  1  0.49001800  0.30477900  0.21182500  1.0
  Li  Li9  1  0.49078300  0.80520100  0.21279200  1.0
  Cr  Cr10  1  0.00065300  0.79598600  0.69581300  1.0
  Cr  Cr11  1  0.99697400  0.29926200  0.69581800  1.0
  Cr  Cr12  1  0.99892700  0.20388900  0.30432500  1.0
  Cr  Cr13  1  0.00329900  0.70065900  0.30386900  1.0
  Co  Co14  1  0.50005000  0.50001600  0.99997300  1.0
  Co  Co15  1  0.00738100  0.60108900  0.89105300  1.0
  Co  Co16  1  0.99263600  0.39892300  0.10904900  1.0
  Co  Co17  1  0.49997500  0.00002000  0.00001700  1.0
  Co  Co18  1  0.00736800  0.09923600  0.88899600  1.0
  Co  Co19  1  0.99268400  0.90078400  0.11098900  1.0
  O  O20  1  0.23169900  0.90243400  0.86053700  1.0
  O  O21  1  0.22991500  0.40352600  0.85960100  1.0
  O  O22  1  0.76817000  0.09753900  0.13946000  1.0
  O  O23  1  0.77018400  0.59651900  0.14038900  1.0
  O  O24  1  0.75981300  0.80304100  0.94942500  1.0
  O  O25  1  0.75966200  0.30206800  0.94772700  1.0
  O  O26  1  0.24003700  0.19695000  0.05063600  1.0
  O  O27  1  0.24051200  0.69797300  0.05221800  1.0
  O  O28  1  0.76972800  0.70351300  0.54731900  1.0
  O  O29  1  0.76883700  0.20418200  0.54700200  1.0
  O  O30  1  0.23023300  0.29644800  0.45254700  1.0
  O  O31  1  0.23106800  0.79583100  0.45310000  1.0
  O  O32  1  0.25614600  0.50451800  0.23126000  1.0
  O  O33  1  0.25665200  0.00549500  0.23101500  1.0
  O  O34  1  0.74396100  0.49546100  0.76872900  1.0
  O  O35  1  0.74327700  0.99455700  0.76899400  1.0
  O  O36  1  0.22620400  0.60659800  0.66722800  1.0
  O  O37  1  0.22463200  0.10658700  0.66748000  1.0
  O  O38  1  0.77363500  0.39344800  0.33285300  1.0
  O  O39  1  0.77550700  0.89340300  0.33245100  1.0

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