LiCr(CoO3)2

High-Entropy Materials HEA

MP-ID: mp-756072 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

LiCr(CoO3)2

MP-ID

mp-756072

Elements

Sites

Density

4.2924

g/cm³

Volume

105.53

Å³

Cell a

6.5075

Cell b

6.5075

Cell c

5.9708

α Angle

75.16

β Angle

75.16

γ Angle

25.63

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
15.38	5.7611	1.0	(0,0,1)
18.16	4.8846	100.0	(1,1,1)
36.41	2.4676	20.4	(1,0,-1)
36.68	2.4498	10.7	(2,2,-1)
36.80	2.4423	3.9	(2,2,2)
37.85	2.3770	2.9	(1,1,-2)
38.18	2.3570	5.2	(2,1,0)
43.62	2.0749	32.8	(1,0,2)
44.39	2.0408	15.5	(3,3,0)
47.34	1.9204	2.8	(0,0,3)
48.11	1.8911	5.5	(3,2,1)
57.09	1.6134	9.9	(2,1,3)
58.15	1.5863	4.4	(4,4,1)
62.22	1.4921	3.9	(1,1,4)
63.28	1.4696	7.6	(4,3,2)
64.56	1.4435	4.5	(1,-1,0)
64.70	1.4408	8.6	(3,2,-2)
67.42	1.3892	4.4	(2,1,-3)
67.68	1.3843	4.2	(2,0,1)
68.21	1.3749	3.8	(4,3,-1)
74.74	1.2702	1.6	(3,2,4)
76.05	1.2515	1.2	(1,0,-4)
76.62	1.2436	2.1	(3,1,-1)
76.69	1.2427	1.0	(3,1,2)

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Energy Properties

Formation Energy/atom

-1.61046

eV/atom

Energy/atom

-7.16212

eV/atom

Energy above Hull

0.0584

eV/atom

Uncorrected Energy

-6.2224

eV/atom

Volume/atom

10.55

Å³

c/a Ratio

0.9175

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

1.1155

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.711%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9311

smaller = more stable mixing

VEC

4.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.274

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabumuk aaaclomo aaaeftvm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756072

Reference Citation

The crystal structure and related material properties of LiCr(CoO3)2 were obtained from the Materials Project database (MP-ID: mp-756072, 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_LiCr(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50746299
_cell_length_b   6.50746299
_cell_length_c   5.97076286
_cell_angle_alpha   75.15880607
_cell_angle_beta   75.15880607
_cell_angle_gamma   25.63148243
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr(CoO3)2
_chemical_formula_sum   'Li1 Cr1 Co2 O6'
_cell_volume   105.53462614
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co2  1  0.32844100  0.32844100  0.82894000  1.0
  Co  Co3  1  0.67155900  0.67155900  0.17106000  1.0
  O  O4  1  0.16217100  0.16217100  0.37768600  1.0
  O  O5  1  0.48363700  0.48363700  0.74164000  1.0
  O  O6  1  0.51636300  0.51636300  0.25836000  1.0
  O  O7  1  0.82478500  0.82478500  0.04298800  1.0
  O  O8  1  0.83782900  0.83782900  0.62231400  1.0
  O  O9  1  0.17521500  0.17521500  0.95701200  1.0

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