Li4Co3Cu3(TeO8)2

High-Entropy Materials HEA

MP-ID: mp-765052 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Co3Cu3(TeO8)2

MP-ID

mp-765052

Elements

Sites

Density

5.2914

g/cm³

Volume

284.44

Å³

Cell a

5.7550

Cell b

5.8803

Cell c

9.5913

α Angle

93.52

β Angle

90.19

γ Angle

118.53

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
17.21	5.1532	13.8	(0,1,0)
17.55	5.0529	7.0	(1,0,0)
17.75	4.9964	2.9	(1,-1,0)
18.55	4.7833	54.2	(0,0,2)
18.97	4.6788	78.8	(0,1,-1)
19.56	4.5380	92.2	(1,0,-1)
19.78	4.4894	100.0	(1,-1,1)
20.15	4.4070	80.9	(0,1,1)
20.18	4.4010	88.1	(1,0,1)
20.32	4.3704	91.8	(1,-1,-1)
24.47	3.6381	53.7	(0,1,-2)
25.16	3.5399	29.3	(1,0,-2)
25.35	3.5131	23.1	(1,-1,2)
26.12	3.4111	26.5	(1,0,2)
26.21	3.4001	20.4	(1,-1,-2)
26.31	3.3870	27.4	(0,1,2)
30.12	2.9671	9.9	(1,1,0)
30.48	2.9328	9.9	(1,-2,0)
31.08	2.8772	9.5	(2,-1,0)
31.93	2.8030	37.7	(0,1,-3)
32.64	2.7431	36.5	(1,0,-3)
32.82	2.7289	36.1	(1,-1,3)
33.79	2.6527	31.7	(1,0,3)
33.84	2.6490	34.1	(1,-1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-1.50348

eV/atom

Energy/atom

-6.03161

eV/atom

Energy above Hull

0.0283

eV/atom

Uncorrected Energy

-5.4635

eV/atom

Volume/atom

10.16

Å³

c/a Ratio

1.6666

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3076

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008110

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

1.5887

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.850%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9489

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.195

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabxzcg aaaefkmh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-765052

Reference Citation

The crystal structure and related material properties of Li4Co3Cu3(TeO8)2 were obtained from the Materials Project database (MP-ID: mp-765052, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li4Co3Cu3(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75501100
_cell_length_b   5.88030592
_cell_length_c   9.59134057
_cell_angle_alpha   93.51741227
_cell_angle_beta   90.18545380
_cell_angle_gamma   118.52658527
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Co3Cu3(TeO8)2
_chemical_formula_sum   'Li4 Co3 Cu3 Te2 O16'
_cell_volume   284.44375493
_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  0.32819300  0.67161000  0.91113500  1.0
  Li  Li1  1  0.00695400  0.02059800  0.98834600  1.0
  Li  Li2  1  0.00159000  0.99917000  0.48316400  1.0
  Li  Li3  1  0.65976200  0.30356200  0.41381000  1.0
  Co  Co4  1  0.17093200  0.34649400  0.21660500  1.0
  Co  Co5  1  0.83452600  0.17471600  0.71436500  1.0
  Co  Co6  1  0.34272200  0.17221900  0.71321500  1.0
  Cu  Cu7  1  0.66297200  0.83746500  0.21055300  1.0
  Cu  Cu8  1  0.17635200  0.84217300  0.21064100  1.0
  Cu  Cu9  1  0.83464600  0.66699700  0.71209600  1.0
  Te  Te10  1  0.33117400  0.64987800  0.48784100  1.0
  Te  Te11  1  0.66717900  0.35032300  0.98182900  1.0
  O  O12  1  0.67514800  0.83123600  0.59113500  1.0
  O  O13  1  0.48302100  0.93826700  0.35659300  1.0
  O  O14  1  0.32735400  0.65286600  0.12279700  1.0
  O  O15  1  0.00652200  0.02053100  0.29189700  1.0
  O  O16  1  0.01154300  0.01512100  0.79960000  1.0
  O  O17  1  0.17733900  0.83982700  0.58869400  1.0
  O  O18  1  0.45303100  0.46457400  0.35541400  1.0
  O  O19  1  0.02303300  0.48427100  0.35568400  1.0
  O  O20  1  0.83629900  0.69322300  0.08209500  1.0
  O  O21  1  0.16278500  0.32370100  0.60201500  1.0
  O  O22  1  0.96199300  0.47719100  0.84450200  1.0
  O  O23  1  0.48780400  0.46421700  0.84674200  1.0
  O  O24  1  0.66109700  0.32284600  0.61877400  1.0
  O  O25  1  0.84383700  0.20230800  0.08654800  1.0
  O  O26  1  0.52447100  0.04343600  0.83309000  1.0
  O  O27  1  0.34801700  0.19118100  0.08865800  1.0

Get direct link