Li2CrCo3O8

High-Entropy Materials HEA

MP-ID: mp-765293 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Li2CrCo3O8

MP-ID

mp-765293

Elements

Sites

Density

4.7058

g/cm³

Volume

261.60

Å³

Cell a

5.6993

Cell b

5.6831

Cell c

9.3174

α Angle

90.37

β Angle

89.81

γ Angle

119.91

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
19.05	4.6586	100.0	(0,0,2)
20.34	4.3652	41.4	(0,1,-1)
20.35	4.3648	37.8	(1,0,1)
20.44	4.3449	35.0	(0,1,1)
26.25	3.3944	11.9	(0,1,-2)
26.29	3.3894	6.2	(1,0,2)
26.29	3.3894	6.2	(1,0,-2)
26.41	3.3753	12.8	(0,1,2)
34.04	2.6339	13.5	(1,-1,3)
34.10	2.6294	12.7	(1,0,3)
34.22	2.6205	12.6	(0,1,3)
36.37	2.4702	6.4	(2,0,0)
36.48	2.4631	11.8	(0,2,0)
36.92	2.4345	21.2	(1,1,-2)
36.95	2.4329	10.9	(1,-2,2)
37.03	2.4274	20.5	(1,1,2)
37.17	2.4188	10.2	(1,-2,-2)
37.67	2.3877	22.7	(2,0,1)
37.72	2.3847	22.2	(0,2,-1)
37.83	2.3780	11.6	(0,2,1)
37.83	2.3780	11.6	(2,-2,-1)
38.65	2.3293	9.1	(0,0,4)
41.37	2.1826	7.0	(0,2,-2)
41.37	2.1826	7.0	(2,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.66854

eV/atom

Energy/atom

-6.98674

eV/atom

Energy above Hull

0.0392

eV/atom

Uncorrected Energy

-6.1004

eV/atom

Volume/atom

9.34

Å³

c/a Ratio

1.6348

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038230

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)

aaabxzez aaaegaba

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-765293

Reference Citation

The crystal structure and related material properties of Li2CrCo3O8 were obtained from the Materials Project database (MP-ID: mp-765293, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li2CrCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69932965
_cell_length_b   5.68304606
_cell_length_c   9.31741139
_cell_angle_alpha   90.37387087
_cell_angle_beta   89.81359586
_cell_angle_gamma   119.90552558
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrCo3O8
_chemical_formula_sum   'Li4 Cr2 Co6 O16'
_cell_volume   261.59790777
_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  0.33153600  0.66398400  0.89185800  1.0
  Li  Li1  1  0.00053600  0.99987000  0.99842100  1.0
  Li  Li2  1  0.99946300  0.99933300  0.49842100  1.0
  Li  Li3  1  0.66846400  0.33244800  0.39185800  1.0
  Cr  Cr4  1  0.33545900  0.67209500  0.48543700  1.0
  Cr  Cr5  1  0.66454100  0.33663600  0.98543600  1.0
  Co  Co6  1  0.17019500  0.83009400  0.21485200  1.0
  Co  Co7  1  0.16949600  0.33609900  0.21219800  1.0
  Co  Co8  1  0.66411000  0.83067400  0.21211500  1.0
  Co  Co9  1  0.33589000  0.16656400  0.71211500  1.0
  Co  Co10  1  0.82980500  0.65990000  0.71485200  1.0
  Co  Co11  1  0.83050400  0.16660300  0.71219800  1.0
  O  O12  1  0.16771300  0.84428900  0.60637900  1.0
  O  O13  1  0.03897800  0.51524200  0.33395200  1.0
  O  O14  1  0.33432700  0.66573800  0.10800900  1.0
  O  O15  1  0.00011500  0.00040700  0.31044200  1.0
  O  O16  1  0.99988500  0.00029000  0.81044200  1.0
  O  O17  1  0.16242300  0.32450400  0.60817700  1.0
  O  O18  1  0.48536100  0.96208800  0.33316900  1.0
  O  O19  1  0.48082600  0.51972300  0.33237600  1.0
  O  O20  1  0.32372100  0.16774200  0.10653700  1.0
  O  O21  1  0.67627900  0.84402000  0.60653700  1.0
  O  O22  1  0.51463900  0.47672700  0.83316900  1.0
  O  O23  1  0.51917400  0.03889700  0.83237600  1.0
  O  O24  1  0.66567300  0.33141100  0.60800900  1.0
  O  O25  1  0.83228700  0.67657700  0.10637900  1.0
  O  O26  1  0.96102200  0.47626400  0.83395200  1.0
  O  O27  1  0.83757700  0.16208100  0.10817700  1.0

Get direct link