Li3Cr3CoO8

High-Entropy Materials HEA

MP-ID: mp-756512 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Cr3CoO8

MP-ID

mp-756512

Elements

Sites

Density

4.2271

g/cm³

Volume

285.78

Å³

Cell a

5.0902

Cell b

5.8604

Cell c

10.5639

α Angle

73.79

β Angle

76.31

γ Angle

73.43

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
18.46	4.8071	100.0	(1,0,0)
35.94	2.4990	12.6	(1,2,3)
35.94	2.4988	12.4	(0,0,4)
35.96	2.4976	12.3	(0,2,-1)
37.42	2.4036	3.9	(2,0,0)
37.51	2.3980	3.4	(0,2,3)
37.62	2.3907	3.3	(1,2,-1)
37.63	2.3905	3.3	(1,0,4)
43.58	2.0768	22.5	(1,0,-4)
43.62	2.0752	22.5	(1,-2,1)
43.68	2.0721	22.4	(2,2,3)
47.62	1.9096	3.6	(1,-2,-3)
47.80	1.9029	3.6	(2,2,-1)
47.82	1.9021	3.6	(2,0,4)
57.52	1.6024	1.4	(3,0,0)
57.57	1.6011	4.7	(2,0,-4)
57.61	1.5999	4.7	(2,-2,1)
57.74	1.5968	4.6	(3,2,3)
63.13	1.4727	5.6	(2,-2,-3)
63.35	1.4682	5.6	(3,2,-1)
63.38	1.4675	5.6	(3,0,4)
63.48	1.4655	6.1	(1,2,7)
63.50	1.4651	6.1	(1,4,2)
63.58	1.4633	6.1	(0,2,-5)

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Energy Properties

Formation Energy/atom

-2.12723

eV/atom

Energy/atom

-7.55410

eV/atom

Energy above Hull

0.0538

eV/atom

Uncorrected Energy

-6.6787

eV/atom

Volume/atom

9.53

Å³

c/a Ratio

2.0753

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.062990

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6407

J/mol·K

Ω Parameter

0.9973

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.251%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0488

smaller = more stable mixing

VEC

4.133

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.514

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaegaxi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756512

Reference Citation

The crystal structure and related material properties of Li3Cr3CoO8 were obtained from the Materials Project database (MP-ID: mp-756512, 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_Li3Cr3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09022034
_cell_length_b   5.86035050
_cell_length_c   10.56391056
_cell_angle_alpha   73.79443499
_cell_angle_beta   76.30559072
_cell_angle_gamma   73.42770201
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cr3CoO8
_chemical_formula_sum   'Li6 Cr6 Co2 O16'
_cell_volume   285.77673275
_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  0.99997900  0.12855900  0.25001400  1.0
  Li  Li1  1  0.00190200  0.25779500  0.49707000  1.0
  Li  Li2  1  0.00131100  0.62050000  0.25153500  1.0
  Li  Li3  1  0.00590000  0.86391700  0.74733500  1.0
  Li  Li4  1  0.99635100  0.99869000  0.00071100  1.0
  Li  Li5  1  0.99674600  0.38484200  0.75381500  1.0
  Cr  Cr6  1  0.49996800  0.31497300  0.12619200  1.0
  Cr  Cr7  1  0.50840100  0.06156800  0.62245600  1.0
  Cr  Cr8  1  0.50118600  0.93470500  0.37409800  1.0
  Cr  Cr9  1  0.50442200  0.56216100  0.62137600  1.0
  Cr  Cr10  1  0.49028300  0.19011500  0.87715400  1.0
  Cr  Cr11  1  0.49685800  0.68628200  0.87793400  1.0
  Co  Co12  1  0.49158700  0.44038400  0.37420900  1.0
  Co  Co13  1  0.50693000  0.80952800  0.12584700  1.0
  O  O14  1  0.28467400  0.12854400  0.06759800  1.0
  O  O15  1  0.27253900  0.27679200  0.31180200  1.0
  O  O16  1  0.28672700  0.66128900  0.06712700  1.0
  O  O17  1  0.27273300  0.02789100  0.80570800  1.0
  O  O18  1  0.28863100  0.38572900  0.56016400  1.0
  O  O19  1  0.29054900  0.77218200  0.29971600  1.0
  O  O20  1  0.28908200  0.90665000  0.56163400  1.0
  O  O21  1  0.27768900  0.52944000  0.80432200  1.0
  O  O22  1  0.70859200  0.48309800  0.19664700  1.0
  O  O23  1  0.71328500  0.11433200  0.43779700  1.0
  O  O24  1  0.71350400  0.59122100  0.43405700  1.0
  O  O25  1  0.72564300  0.96935900  0.18707300  1.0
  O  O26  1  0.72880900  0.21893200  0.68874100  1.0
  O  O27  1  0.71952700  0.72972300  0.69201500  1.0
  O  O28  1  0.71564400  0.34637000  0.93951300  1.0
  O  O29  1  0.71052100  0.85442700  0.94633500  1.0

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