Li5Cr2Co5O12

High-Entropy Materials HEA

MP-ID: mp-756713 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li5Cr2Co5O12

MP-ID

mp-756713

Elements

Sites

Density

4.6998

g/cm³

Volume

220.95

Å³

Cell a

5.1443

Cell b

5.1443

Cell c

9.8551

α Angle

84.89

β Angle

84.89

γ Angle

120.55

Space Group

Point Group

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
9.12	9.6948	14.3	(0,0,1)
18.30	4.8474	38.7	(0,0,2)
19.87	4.4674	19.4	(1,-1,0)
20.30	4.3757	7.7	(1,0,0)
20.93	4.2453	21.5	(1,0,1)
21.91	4.0573	6.8	(1,-1,1)
23.58	3.7729	28.4	(1,0,-1)
25.19	3.5351	3.8	(1,0,2)
27.15	3.2851	12.4	(1,-1,2)
27.60	3.2316	2.4	(0,0,3)
29.57	3.0212	3.4	(1,0,-2)
31.74	2.8190	11.1	(1,0,3)
35.04	2.5612	1.7	(2,-1,0)
35.42	2.5343	9.7	(2,-1,1)
35.78	2.5093	5.0	(1,1,0)
37.08	2.4244	5.0	(1,0,-3)
37.09	2.4237	12.3	(0,0,4)
37.12	2.4220	24.5	(2,-1,-1)
37.27	2.4124	12.1	(1,1,2)
38.21	2.3555	1.8	(2,-1,2)
38.64	2.3299	1.1	(1,1,-1)
39.59	2.2767	1.1	(1,0,4)
40.38	2.2337	2.6	(2,-2,0)
41.26	2.1878	4.1	(2,0,0)

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Energy Properties

Formation Energy/atom

-1.63788

eV/atom

Energy/atom

-6.80010

eV/atom

Energy above Hull

0.2498

eV/atom

Uncorrected Energy

-5.9488

eV/atom

Volume/atom

9.21

Å³

c/a Ratio

1.9157

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1116

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014080

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

1.2072

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0370

J/mol·K

Ω Parameter

0.6339

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.101%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0295

smaller = more stable mixing

VEC

4.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.639

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8708

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhle aaadaeai

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756713

Reference Citation

The crystal structure and related material properties of Li5Cr2Co5O12 were obtained from the Materials Project database (MP-ID: mp-756713, 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_Li5Cr2Co5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14431658
_cell_length_b   5.14431658
_cell_length_c   9.85505947
_cell_angle_alpha   84.89023914
_cell_angle_beta   84.89023914
_cell_angle_gamma   120.54789048
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Cr2Co5O12
_chemical_formula_sum   'Li5 Cr2 Co5 O12'
_cell_volume   220.95293837
_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  0.82877400  0.67084300  0.75484400  1.0
  Li  Li1  1  0.67540300  0.82541200  0.24132900  1.0
  Li  Li2  1  0.32915700  0.17122600  0.24515600  1.0
  Li  Li3  1  0.17458800  0.32459700  0.75867100  1.0
  Li  Li4  1  0.08651100  0.91348900  0.00000000  1.0
  Cr  Cr5  1  0.75298900  0.24701100  0.00000000  1.0
  Cr  Cr6  1  0.24478500  0.75521500  0.50000000  1.0
  Co  Co7  1  0.91431800  0.08568200  0.50000000  1.0
  Co  Co8  1  0.00376500  0.50851900  0.24377900  1.0
  Co  Co9  1  0.49148100  0.99623500  0.75622100  1.0
  Co  Co10  1  0.57780400  0.42219600  0.50000000  1.0
  Co  Co11  1  0.42236900  0.57763100  0.00000000  1.0
  O  O12  1  0.04790100  0.23266800  0.11920100  1.0
  O  O13  1  0.76733200  0.95209900  0.88079900  1.0
  O  O14  1  0.86466900  0.38657300  0.61510000  1.0
  O  O15  1  0.61342700  0.13533100  0.38490000  1.0
  O  O16  1  0.70434100  0.52639100  0.11626300  1.0
  O  O17  1  0.47360900  0.29565900  0.88373700  1.0
  O  O18  1  0.52772600  0.70965000  0.61537000  1.0
  O  O19  1  0.29035000  0.47227400  0.38463000  1.0
  O  O20  1  0.39695500  0.86747900  0.11550000  1.0
  O  O21  1  0.13252100  0.60304500  0.88450000  1.0
  O  O22  1  0.21911300  0.03989000  0.62084900  1.0
  O  O23  1  0.96011000  0.78088700  0.37915100  1.0

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