Li4Co3Cu2Sb3O16

High-Entropy Materials HEA

MP-ID: mp-757922 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Co3Cu2Sb3O16

MP-ID

mp-757922

Elements

Sites

Density

5.1938

g/cm³

Volume

304.67

Å³

Cell a

6.0025

Cell b

5.9589

Cell c

9.8078

α Angle

90.30

β Angle

91.37

γ Angle

119.67

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
9.02	9.8031	3.5	(0,0,1)
17.01	5.2131	9.7	(1,0,0)
17.13	5.1766	1.2	(0,1,0)
17.15	5.1704	1.1	(1,-1,0)
18.10	4.9016	100.0	(0,0,2)
19.04	4.6620	32.4	(1,0,-1)
19.23	4.6151	17.3	(0,1,-1)
19.32	4.5935	18.1	(1,-1,-1)
19.50	4.5534	11.3	(1,-1,1)
19.53	4.5457	6.5	(1,0,1)
19.55	4.5409	11.1	(0,1,1)
24.55	3.6266	10.3	(1,0,-2)
24.77	3.5946	6.0	(0,1,-2)
24.90	3.5762	4.9	(1,-1,-2)
25.17	3.5385	3.3	(1,-1,2)
25.27	3.5248	3.7	(0,1,2)
25.32	3.5179	11.9	(1,0,2)
31.33	2.8548	4.5	(1,-2,1)
31.43	2.8466	4.2	(1,-2,-1)
31.88	2.8075	4.8	(1,0,-3)
32.10	2.7881	5.6	(0,1,-3)
32.25	2.7756	5.6	(1,-1,-3)
32.57	2.7491	8.0	(1,-1,3)
32.69	2.7390	7.8	(0,1,3)

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Energy Properties

Formation Energy/atom

-1.65673

eV/atom

Energy/atom

-6.25633

eV/atom

Energy above Hull

0.1088

eV/atom

Uncorrected Energy

-5.6883

eV/atom

Volume/atom

10.88

Å³

c/a Ratio

1.6340

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.6680

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018600

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

0.8157

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.592%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9472

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.180

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadyybe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757922

Reference Citation

The crystal structure and related material properties of Li4Co3Cu2Sb3O16 were obtained from the Materials Project database (MP-ID: mp-757922, 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_Li4Co3Cu2Sb3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00252900
_cell_length_b   5.95889466
_cell_length_c   9.80780911
_cell_angle_alpha   90.29974825
_cell_angle_beta   91.36912182
_cell_angle_gamma   119.67127905
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Co3Cu2Sb3O16
_chemical_formula_sum   'Li4 Co3 Cu2 Sb3 O16'
_cell_volume   304.66592883
_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  0.35608300  0.67768300  0.88182500  1.0
  Li  Li1  1  0.93038500  0.96922900  0.98672500  1.0
  Li  Li2  1  0.98125600  0.98568500  0.50517200  1.0
  Li  Li3  1  0.64830300  0.32620100  0.39825700  1.0
  Co  Co4  1  0.64387300  0.82584800  0.21603800  1.0
  Co  Co5  1  0.85964100  0.67269800  0.71392500  1.0
  Co  Co6  1  0.85902700  0.17987500  0.71373600  1.0
  Cu  Cu7  1  0.35155700  0.67208000  0.50897600  1.0
  Cu  Cu8  1  0.70166100  0.35191700  0.98382800  1.0
  Sb  Sb9  1  0.15009200  0.82439600  0.21468800  1.0
  Sb  Sb10  1  0.15008400  0.33140100  0.21633500  1.0
  Sb  Sb11  1  0.36511500  0.17986800  0.71623000  1.0
  O  O12  1  0.16837200  0.84358500  0.60416400  1.0
  O  O13  1  0.99911100  0.50446000  0.32892700  1.0
  O  O14  1  0.29791600  0.64950400  0.09773600  1.0
  O  O15  1  0.98967800  0.99833000  0.32217000  1.0
  O  O16  1  0.02005600  0.00738100  0.80986000  1.0
  O  O17  1  0.16710900  0.31564400  0.60444400  1.0
  O  O18  1  0.46279000  0.96261500  0.33253200  1.0
  O  O19  1  0.46129000  0.50638400  0.33690900  1.0
  O  O20  1  0.28100800  0.14325500  0.09989100  1.0
  O  O21  1  0.70179400  0.84927700  0.61866200  1.0
  O  O22  1  0.56140900  0.50569500  0.83354200  1.0
  O  O23  1  0.55934700  0.05158000  0.83362400  1.0
  O  O24  1  0.69568400  0.34458000  0.60983500  1.0
  O  O25  1  0.81825600  0.67123900  0.10401700  1.0
  O  O26  1  0.99857800  0.49468700  0.81123800  1.0
  O  O27  1  0.82052600  0.15520400  0.10455200  1.0

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