Li4V2Co3Cu3O16

High-Entropy Materials HEA

MP-ID: mp-758266 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4V2Co3Cu3O16

MP-ID

mp-758266

Elements

Sites

Density

4.6478

g/cm³

Volume

269.05

Å³

Cell a

5.7911

Cell b

5.7911

Cell c

9.3011

α Angle

88.65

β Angle

88.65

γ Angle

59.64

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
19.09	4.6488	100.0	(0,0,0,2)
19.86	4.4700	22.2	(1,1,-2,1)
20.06	4.4263	43.7	(1,0,-1,1)
20.29	4.3766	40.2	(1,0,-1,-1)
20.32	4.3695	20.2	(1,1,-2,-1)
25.76	3.4588	6.3	(1,1,-2,2)
26.00	3.4267	11.4	(1,0,-1,2)
26.36	3.3808	11.0	(1,0,-1,-2)
26.48	3.3664	4.5	(1,1,-2,-2)
33.56	2.6701	9.5	(1,1,-2,3)
33.83	2.6498	17.5	(1,0,-1,3)
34.25	2.6179	17.4	(1,0,-1,-3)
34.41	2.6060	8.5	(1,1,-2,-3)
35.76	2.5112	7.7	(2,2,-4,0)
35.95	2.4983	13.6	(2,0,-2,0)
36.17	2.4836	18.4	(2,1,-3,2)
36.71	2.4481	18.7	(1,-1,0,2)
36.82	2.4411	16.2	(2,2,-4,1)
36.97	2.4318	18.9	(2,1,-3,-2)
37.14	2.4209	30.4	(2,0,-2,1)
37.35	2.4079	13.9	(2,2,-4,-1)
37.40	2.4046	29.4	(2,0,-2,-1)
38.74	2.3244	9.8	(0,0,0,4)
40.36	2.2350	9.8	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-1.63722

eV/atom

Energy/atom

-6.58967

eV/atom

Energy above Hull

0.0834

eV/atom

Uncorrected Energy

-5.9002

eV/atom

Volume/atom

9.61

Å³

c/a Ratio

1.6061

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.8811

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021860

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

1.5276

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.517%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9760

smaller = more stable mixing

VEC

4.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.041

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywnf aaaeflvo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758266

Reference Citation

The crystal structure and related material properties of Li4V2Co3Cu3O16 were obtained from the Materials Project database (MP-ID: mp-758266, 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_Li4V2Co3Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79108210
_cell_length_b   5.79108210
_cell_length_c   9.30106179
_cell_angle_alpha   88.64906245
_cell_angle_beta   88.64906245
_cell_angle_gamma   59.64079833
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4V2Co3Cu3O16
_chemical_formula_sum   'Li4 V2 Co3 Cu3 O16'
_cell_volume   269.05361758
_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  0.66703800  0.66703800  0.89652000  1.0
  Li  Li1  1  0.99650900  0.99650900  0.99425100  1.0
  Li  Li2  1  0.99690900  0.99690900  0.49559400  1.0
  Li  Li3  1  0.33713800  0.33713800  0.39960200  1.0
  V  V4  1  0.66749600  0.66749600  0.50258300  1.0
  V  V5  1  0.33406600  0.33406600  0.99751500  1.0
  Co  Co6  1  0.82708400  0.82708400  0.21629700  1.0
  Co  Co7  1  0.65651100  0.17015300  0.71524000  1.0
  Co  Co8  1  0.17015300  0.65651100  0.71524000  1.0
  Cu  Cu9  1  0.83043300  0.34159100  0.21620500  1.0
  Cu  Cu10  1  0.34159100  0.83043300  0.21620500  1.0
  Cu  Cu11  1  0.16997800  0.16997800  0.71716100  1.0
  O  O12  1  0.82011100  0.34397800  0.58947400  1.0
  O  O13  1  0.52579800  0.52579800  0.35253800  1.0
  O  O14  1  0.67176400  0.67176400  0.11088900  1.0
  O  O15  1  0.99329000  0.99329000  0.30342200  1.0
  O  O16  1  0.99394300  0.99394300  0.80315600  1.0
  O  O17  1  0.34397800  0.82011100  0.58947400  1.0
  O  O18  1  0.95930600  0.53469000  0.34369600  1.0
  O  O19  1  0.53469000  0.95930600  0.34369600  1.0
  O  O20  1  0.17166800  0.17166800  0.07841700  1.0
  O  O21  1  0.82689700  0.82689700  0.59970000  1.0
  O  O22  1  0.49202300  0.04403500  0.84187300  1.0
  O  O23  1  0.04403500  0.49202300  0.84187300  1.0
  O  O24  1  0.33747700  0.33747700  0.61143100  1.0
  O  O25  1  0.65087500  0.16415200  0.09138300  1.0
  O  O26  1  0.47851000  0.47851000  0.83405400  1.0
  O  O27  1  0.16415200  0.65087500  0.09138300  1.0

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