Li4Co2Cu3Sb3O16

High-Entropy Materials HEA

MP-ID: mp-761342 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Co2Cu3Sb3O16

MP-ID

mp-761342

Elements

Sites

Density

5.1444

g/cm³

Volume

309.08

Å³

Cell a

6.0503

Cell b

6.0719

Cell c

9.6934

α Angle

89.36

β Angle

89.21

γ Angle

60.23

Space Group

Point Group

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
9.12	9.6923	3.9	(0,0,1)
16.82	5.2706	1.2	(0,1,0)
16.88	5.2518	1.3	(1,0,0)
16.91	5.2423	10.4	(1,1,0)
18.31	4.8462	100.0	(0,0,2)
19.13	4.6402	20.2	(0,1,1)
19.13	4.6391	31.5	(1,1,1)
19.15	4.6358	20.5	(1,0,1)
19.21	4.6205	12.2	(0,1,-1)
19.30	4.5994	12.0	(1,0,-1)
19.37	4.5835	8.5	(1,1,-1)
24.84	3.5844	8.8	(1,1,2)
24.88	3.5783	6.9	(1,0,2)
24.90	3.5764	6.9	(0,1,2)
25.02	3.5584	4.9	(0,1,-2)
25.12	3.5450	4.7	(1,0,-2)
25.21	3.5333	9.4	(1,1,-2)
27.61	3.2308	1.3	(0,0,3)
30.79	2.9038	3.4	(1,-1,1)
30.84	2.8996	3.7	(1,-1,-1)
32.34	2.7683	4.8	(1,1,3)
32.40	2.7634	4.5	(1,0,3)
32.43	2.7607	4.5	(0,1,3)
32.58	2.7483	7.7	(0,1,-3)

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Energy Properties

Formation Energy/atom

-1.60552

eV/atom

Energy/atom

-6.09675

eV/atom

Energy above Hull

0.1144

eV/atom

Uncorrected Energy

-5.5872

eV/atom

Volume/atom

11.04

Å³

c/a Ratio

1.6021

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0047

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

0.8572

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.635%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9466

smaller = more stable mixing

VEC

4.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.702

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywab aaadzbyh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761342

Reference Citation

The crystal structure and related material properties of Li4Co2Cu3Sb3O16 were obtained from the Materials Project database (MP-ID: mp-761342, 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_Li4Co2Cu3Sb3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05033400
_cell_length_b   6.07185694
_cell_length_c   9.69335652
_cell_angle_alpha   89.35807394
_cell_angle_beta   89.21438474
_cell_angle_gamma   60.23290868
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Co2Cu3Sb3O16
_chemical_formula_sum   'Li4 Co2 Cu3 Sb3 O16'
_cell_volume   309.08205324
_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  0.67086500  0.66987400  0.89772000  1.0
  Li  Li1  1  0.01203000  0.01198400  0.00602200  1.0
  Li  Li2  1  0.02477000  0.02512400  0.48680200  1.0
  Li  Li3  1  0.33142100  0.33013300  0.38386100  1.0
  Co  Co4  1  0.64487500  0.64408900  0.47533200  1.0
  Co  Co5  1  0.32292800  0.32450300  0.00072200  1.0
  Cu  Cu6  1  0.33704600  0.82652200  0.21108900  1.0
  Cu  Cu7  1  0.82787500  0.33799600  0.21055000  1.0
  Cu  Cu8  1  0.16702700  0.16707000  0.72048500  1.0
  Sb  Sb9  1  0.82772000  0.82852400  0.21534900  1.0
  Sb  Sb10  1  0.16685900  0.66062700  0.71365900  1.0
  Sb  Sb11  1  0.66122600  0.16623700  0.71398100  1.0
  O  O12  1  0.32024900  0.83211000  0.60491100  1.0
  O  O13  1  0.52440500  0.50985900  0.35447400  1.0
  O  O14  1  0.66416700  0.66300800  0.10757200  1.0
  O  O15  1  0.00099700  0.00392600  0.30242500  1.0
  O  O16  1  0.98711200  0.98580800  0.82202100  1.0
  O  O17  1  0.83480800  0.31862100  0.60597500  1.0
  O  O18  1  0.51955400  0.96195800  0.34051200  1.0
  O  O19  1  0.96339300  0.52515700  0.34235600  1.0
  O  O20  1  0.16718600  0.18453800  0.08988200  1.0
  O  O21  1  0.84211900  0.84246800  0.59833900  1.0
  O  O22  1  0.03598500  0.48761600  0.83533600  1.0
  O  O23  1  0.48647900  0.03603800  0.83553300  1.0
  O  O24  1  0.34445200  0.34360800  0.59669100  1.0
  O  O25  1  0.15497300  0.67817700  0.09979500  1.0
  O  O26  1  0.48340400  0.48241300  0.83763400  1.0
  O  O27  1  0.67577500  0.15230900  0.09881000  1.0

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