Li4Co3Cu2Sb3O16

High-Entropy Materials HEA

MP-ID: mp-763275 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Co3Cu2Sb3O16

MP-ID

mp-763275

Elements

Sites

Density

5.1857

g/cm³

Volume

305.14

Å³

Cell a

6.0137

Cell b

5.9661

Cell c

9.7781

α Angle

90.34

β Angle

91.55

γ Angle

119.50

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
9.05	9.7721	3.7	(0,0,1)
16.95	5.2308	10.9	(1,0,0)
17.08	5.1912	1.4	(0,1,0)
17.14	5.1738	1.3	(1,-1,0)
18.16	4.8861	100.0	(0,0,2)
18.97	4.6792	36.0	(1,0,-1)
19.18	4.6270	18.8	(0,1,-1)
19.31	4.5955	18.9	(1,-1,-1)
19.51	4.5498	12.0	(1,-1,1)
19.52	4.5469	6.8	(1,0,1)
19.54	4.5431	11.6	(0,1,1)
24.50	3.6336	11.2	(1,0,-2)
24.75	3.5979	6.3	(0,1,-2)
24.91	3.5739	5.3	(1,-1,-2)
25.22	3.5311	3.8	(1,-1,2)
25.31	3.5194	4.1	(0,1,2)
25.37	3.5108	12.3	(1,0,2)
31.30	2.8576	4.5	(1,-2,1)
31.41	2.8485	4.3	(1,-2,-1)
31.86	2.8088	4.7	(1,0,-3)
32.12	2.7870	5.8	(0,1,-3)
32.30	2.7717	5.8	(1,-1,-3)
32.66	2.7417	7.8	(1,-1,3)
32.78	2.7321	7.6	(0,1,3)

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Energy Properties

Formation Energy/atom

-1.66101

eV/atom

Energy/atom

-6.26061

eV/atom

Energy above Hull

0.1045

eV/atom

Uncorrected Energy

-5.6925

eV/atom

Volume/atom

10.90

Å³

c/a Ratio

1.6260

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9993

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019660

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 (2)

aaabywnj aaadywjg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-763275

Reference Citation

The crystal structure and related material properties of Li4Co3Cu2Sb3O16 were obtained from the Materials Project database (MP-ID: mp-763275, 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_Li4Co3Cu2Sb3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01366874
_cell_length_b   5.96611520
_cell_length_c   9.77810578
_cell_angle_alpha   90.33687721
_cell_angle_beta   91.55257455
_cell_angle_gamma   119.50339715
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Co3Cu2Sb3O16
_chemical_formula_sum   'Li4 Co3 Cu2 Sb3 O16'
_cell_volume   305.14241097
_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  0.35744300  0.67738300  0.88360800  1.0
  Li  Li1  1  0.92935700  0.96795100  0.98662300  1.0
  Li  Li2  1  0.98113700  0.98562700  0.50400500  1.0
  Li  Li3  1  0.64796000  0.32575600  0.39846500  1.0
  Co  Co4  1  0.64222800  0.82440100  0.21676100  1.0
  Co  Co5  1  0.85749500  0.67138800  0.71402700  1.0
  Co  Co6  1  0.85784600  0.18033700  0.71438700  1.0
  Cu  Cu7  1  0.34964400  0.67365300  0.50451600  1.0
  Cu  Cu8  1  0.70233400  0.35253600  0.98227600  1.0
  Sb  Sb9  1  0.14924400  0.82529800  0.21499700  1.0
  Sb  Sb10  1  0.14887200  0.32985700  0.21603000  1.0
  Sb  Sb11  1  0.36338400  0.17879900  0.71551900  1.0
  O  O12  1  0.17255700  0.84384400  0.60381700  1.0
  O  O13  1  0.00283400  0.50593100  0.33105900  1.0
  O  O14  1  0.29408100  0.64786200  0.09745800  1.0
  O  O15  1  0.99417300  0.00103700  0.32098500  1.0
  O  O16  1  0.02545900  0.01070400  0.81070900  1.0
  O  O17  1  0.16866500  0.31695800  0.60399800  1.0
  O  O18  1  0.45758400  0.96333700  0.33668400  1.0
  O  O19  1  0.45636700  0.50269500  0.34075100  1.0
  O  O20  1  0.28060000  0.14319900  0.09990100  1.0
  O  O21  1  0.70300600  0.84923100  0.61669400  1.0
  O  O22  1  0.56139300  0.50311300  0.83527800  1.0
  O  O23  1  0.56107100  0.05374600  0.83506700  1.0
  O  O24  1  0.68922500  0.34093800  0.60945600  1.0
  O  O25  1  0.82394800  0.66961900  0.10127900  1.0
  O  O26  1  0.99786400  0.49426100  0.81202500  1.0
  O  O27  1  0.82423000  0.16083900  0.10146200  1.0

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