Li5Co2Cu5O12

High-Entropy Materials HEA

MP-ID: mp-771177 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li5Co2Cu5O12

MP-ID

mp-771177

Elements

Sites

Density

5.1276

g/cm³

Volume

214.48

Å³

Cell a

4.9962

Cell b

4.9962

Cell c

9.5218

α Angle

88.25

β Angle

88.25

γ Angle

115.33

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
9.30	9.5062	19.3	(0,0,0,1)
18.67	4.7531	46.8	(0,0,0,2)
19.68	4.5106	7.5	(1,0,-1,0)
21.04	4.2214	25.2	(1,-1,0,0)
21.39	4.1537	18.1	(1,0,-1,1)
22.22	4.0008	47.4	(1,0,-1,-1)
23.05	3.8581	7.2	(1,-1,0,1)
26.58	3.3539	4.4	(1,0,-1,2)
27.92	3.1955	4.7	(1,0,-1,-2)
28.16	3.1687	2.1	(0,0,0,3)
28.27	3.1563	10.4	(1,-1,0,2)
33.59	2.6679	7.5	(1,1,-2,0)
33.77	2.6540	12.0	(1,0,-1,3)
35.40	2.5358	14.2	(1,0,-1,-3)
35.42	2.5342	1.6	(1,-1,0,3)
35.46	2.5313	1.7	(1,1,-2,-1)
36.08	2.4893	2.2	(2,-1,-1,0)
37.09	2.4240	12.7	(2,-1,-1,1)
37.60	2.3925	38.0	(2,-1,-1,-1)
37.71	2.3855	18.1	(1,1,-2,2)
37.86	2.3766	19.2	(0,0,0,4)
39.68	2.2716	72.5	(1,1,-2,-2)
39.98	2.2553	9.9	(2,0,-2,0)
40.45	2.2298	1.1	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-1.38219

eV/atom

Energy/atom

-5.70232

eV/atom

Energy above Hull

0.0821

eV/atom

Uncorrected Energy

-5.2223

eV/atom

Volume/atom

8.94

Å³

c/a Ratio

1.9058

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0324

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009480

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

1.3371

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.217%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0147

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.145

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8708

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeaihj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771177

Reference Citation

The crystal structure and related material properties of Li5Co2Cu5O12 were obtained from the Materials Project database (MP-ID: mp-771177, 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_Li5Co2Cu5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99617306
_cell_length_b   4.99617306
_cell_length_c   9.52181787
_cell_angle_alpha   88.24514870
_cell_angle_beta   88.24514870
_cell_angle_gamma   115.32983826
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Co2Cu5O12
_chemical_formula_sum   'Li5 Co2 Cu5 O12'
_cell_volume   214.47809911
_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  0.83330900  0.65990700  0.25766600  1.0
  Li  Li1  1  0.67483000  0.84817900  0.74512400  1.0
  Li  Li2  1  0.34009300  0.16669100  0.74233400  1.0
  Li  Li3  1  0.15182100  0.32517000  0.25487600  1.0
  Li  Li4  1  0.08348800  0.91651200  0.50000000  1.0
  Co  Co5  1  0.75351700  0.24648300  0.50000000  1.0
  Co  Co6  1  0.24993300  0.75006700  0.00000000  1.0
  Cu  Cu7  1  0.91989500  0.08010500  0.00000000  1.0
  Cu  Cu8  1  0.00541100  0.51091900  0.74842000  1.0
  Cu  Cu9  1  0.48908100  0.99458900  0.25158000  1.0
  Cu  Cu10  1  0.58029100  0.41970900  0.00000000  1.0
  Cu  Cu11  1  0.41751200  0.58248800  0.50000000  1.0
  O  O12  1  0.01595400  0.21474400  0.62967200  1.0
  O  O13  1  0.78525600  0.98404600  0.37032800  1.0
  O  O14  1  0.92275100  0.42450100  0.09633000  1.0
  O  O15  1  0.57549900  0.07724900  0.90367000  1.0
  O  O16  1  0.69949200  0.51703700  0.62204200  1.0
  O  O17  1  0.48296300  0.30050800  0.37795800  1.0
  O  O18  1  0.51777400  0.69972400  0.12565900  1.0
  O  O19  1  0.30027600  0.48222600  0.87434100  1.0
  O  O20  1  0.43318500  0.91933300  0.59918200  1.0
  O  O21  1  0.08066700  0.56681500  0.40081800  1.0
  O  O22  1  0.19594000  0.00893700  0.13017800  1.0
  O  O23  1  0.99106300  0.80406000  0.86982200  1.0

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