Li4Cr3CoO8

High-Entropy Materials HEA

MP-ID: mp-768934 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li4Cr3CoO8

MP-ID

mp-768934

Elements

Sites

Density

4.3012

g/cm³

Volume

286.21

Å³

Cell a

5.1020

Cell b

7.7505

Cell c

7.7521

α Angle

81.68

β Angle

83.74

γ Angle

71.03

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
18.43	4.8144	100.0	(1,0,0)
35.92	2.5001	13.3	(0,1,3)
35.93	2.4993	13.3	(1,3,1)
35.97	2.4964	13.3	(0,2,-2)
37.36	2.4072	4.4	(2,0,0)
37.56	2.3948	3.9	(0,3,1)
37.56	2.3945	3.9	(1,1,3)
37.62	2.3911	3.9	(1,2,-2)
43.58	2.0768	26.0	(1,-1,-3)
43.61	2.0757	26.0	(2,3,1)
43.62	2.0748	26.0	(1,-2,2)
47.68	1.9072	4.2	(1,-3,-1)
47.70	1.9065	4.2	(2,1,3)
47.75	1.9047	4.1	(2,2,-2)
57.42	1.6048	1.7	(3,0,0)
57.56	1.6013	4.6	(2,-1,-3)
57.59	1.6004	4.6	(3,3,1)
57.59	1.6004	4.6	(2,-2,2)
63.18	1.4716	6.8	(2,-3,-1)
63.21	1.4710	6.8	(3,1,3)
63.25	1.4702	6.8	(3,2,-2)
63.45	1.4661	7.1	(1,4,4)
63.55	1.4641	7.0	(0,1,-5)
63.56	1.4638	7.0	(1,5,-1)

Get direct link

Energy Properties

Formation Energy/atom

-2.23121

eV/atom

Energy/atom

-7.43821

eV/atom

Energy above Hull

0.0117

eV/atom

Uncorrected Energy

-6.6175

eV/atom

Volume/atom

8.94

Å³

c/a Ratio

1.5194

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.062890

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

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

0.8555

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.845%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0791

smaller = more stable mixing

VEC

3.938

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.571

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabufky aaaechco

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768934

Reference Citation

The crystal structure and related material properties of Li4Cr3CoO8 were obtained from the Materials Project database (MP-ID: mp-768934, 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_Li4Cr3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10198500
_cell_length_b   7.75050167
_cell_length_c   7.75206014
_cell_angle_alpha   81.67775535
_cell_angle_beta   83.74369906
_cell_angle_gamma   71.03310430
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3CoO8
_chemical_formula_sum   'Li8 Cr6 Co2 O16'
_cell_volume   286.21454846
_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  0.50345000  0.68584100  0.93683300  1.0
  Li  Li1  1  0.50537300  0.43493600  0.68794200  1.0
  Li  Li2  1  0.49462700  0.56506400  0.31205800  1.0
  Li  Li3  1  0.49850300  0.06400700  0.81078100  1.0
  Li  Li4  1  0.50387900  0.18527600  0.44044100  1.0
  Li  Li5  1  0.49655000  0.31415900  0.06316700  1.0
  Li  Li6  1  0.49612100  0.81472400  0.55955900  1.0
  Li  Li7  1  0.50149700  0.93599300  0.18921900  1.0
  Cr  Cr8  1  0.00003900  0.37384900  0.87390300  1.0
  Cr  Cr9  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr10  1  0.99996100  0.62615100  0.12609700  1.0
  Cr  Cr11  1  0.99944200  0.24635400  0.25400300  1.0
  Cr  Cr12  1  0.00055800  0.75364600  0.74599700  1.0
  Cr  Cr13  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co14  1  0.99987700  0.12420400  0.62420400  1.0
  Co  Co15  1  0.00012300  0.87579600  0.37579600  1.0
  O  O16  1  0.22693700  0.53717700  0.90602200  1.0
  O  O17  1  0.77247400  0.59020000  0.71705700  1.0
  O  O18  1  0.22430800  0.66530800  0.52784700  1.0
  O  O19  1  0.77606200  0.21174800  0.83806000  1.0
  O  O20  1  0.22320700  0.28207500  0.65601200  1.0
  O  O21  1  0.22752600  0.40980000  0.28294300  1.0
  O  O22  1  0.77569200  0.33469200  0.47215300  1.0
  O  O23  1  0.22413200  0.91622300  0.77835000  1.0
  O  O24  1  0.21755300  0.03272000  0.41329300  1.0
  O  O25  1  0.77306300  0.46282300  0.09397800  1.0
  O  O26  1  0.78244700  0.96728000  0.58670700  1.0
  O  O27  1  0.22732900  0.16065500  0.03364100  1.0
  O  O28  1  0.77586800  0.08377700  0.22165000  1.0
  O  O29  1  0.22393800  0.78825200  0.16194000  1.0
  O  O30  1  0.77679300  0.71792500  0.34398800  1.0
  O  O31  1  0.77267100  0.83934500  0.96635900  1.0

Get direct link