Li4Cu3Ni3(TeO8)2

High-Entropy Materials HEA

MP-ID: mp-757744 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Cu3Ni3(TeO8)2

MP-ID

mp-757744

Elements

Sites

Density

5.1162

g/cm³

Volume

293.95

Å³

Cell a

5.9043

Cell b

5.9043

Cell c

9.7090

α Angle

89.31

β Angle

89.31

γ Angle

60.29

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
17.29	5.1282	9.9	(1,0,-1,0)
17.37	5.1052	3.3	(1,1,-2,0)
18.28	4.8540	28.3	(0,0,0,2)
19.52	4.5476	100.0	(1,0,-1,1)
19.53	4.5447	54.7	(1,1,-2,1)
19.63	4.5214	92.0	(1,0,-1,-1)
19.76	4.4928	43.8	(1,1,-2,-1)
25.14	3.5425	14.9	(1,1,-2,2)
25.17	3.5377	34.4	(1,0,-1,2)
25.35	3.5130	31.6	(1,0,-1,-2)
25.50	3.4935	16.0	(1,1,-2,-2)
30.14	2.9652	5.2	(1,-1,0,0)
30.28	2.9519	10.1	(2,1,-3,0)
32.55	2.7506	19.1	(1,1,-2,3)
32.62	2.7454	37.0	(1,0,-1,3)
32.83	2.7281	36.7	(1,0,-1,-3)
32.98	2.7161	17.7	(1,1,-2,-3)
34.99	2.5641	24.6	(2,0,-2,0)
35.16	2.5526	12.4	(2,2,-4,0)
35.40	2.5358	43.5	(2,1,-3,2)
35.48	2.5304	47.4	(1,-1,0,2)
35.79	2.5087	48.8	(2,1,-3,-2)
36.17	2.4834	34.1	(2,0,-2,1)
36.26	2.4772	16.1	(2,2,-4,1)

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Energy Properties

Formation Energy/atom

-1.45880

eV/atom

Energy/atom

-5.84193

eV/atom

Energy above Hull

0.0182

eV/atom

Uncorrected Energy

-5.1771

eV/atom

Volume/atom

10.50

Å³

c/a Ratio

1.6444

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.3626

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025050

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

7.4702

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.805%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9463

smaller = more stable mixing

VEC

4.964

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.673

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadyweo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757744

Reference Citation

The crystal structure and related material properties of Li4Cu3Ni3(TeO8)2 were obtained from the Materials Project database (MP-ID: mp-757744, 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_Li4Cu3Ni3(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.90431540
_cell_length_b   5.90431540
_cell_length_c   9.70895398
_cell_angle_alpha   89.30872682
_cell_angle_beta   89.30872682
_cell_angle_gamma   60.29303961
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cu3Ni3(TeO8)2
_chemical_formula_sum   'Li4 Cu3 Ni3 Te2 O16'
_cell_volume   293.95087128
_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  0.66236400  0.66236400  0.08880100  1.0
  Li  Li1  1  0.00537200  0.00537200  0.01355400  1.0
  Li  Li2  1  0.00138600  0.00138600  0.51592700  1.0
  Li  Li3  1  0.32679600  0.32679600  0.58704000  1.0
  Cu  Cu4  1  0.33999500  0.82587800  0.78803800  1.0
  Cu  Cu5  1  0.82587800  0.33999500  0.78803800  1.0
  Cu  Cu6  1  0.16864500  0.16864500  0.28827000  1.0
  Ni  Ni7  1  0.82927300  0.82927300  0.78729600  1.0
  Ni  Ni8  1  0.16973000  0.65919200  0.28748800  1.0
  Ni  Ni9  1  0.65919200  0.16973000  0.28748800  1.0
  Te  Te10  1  0.66628300  0.66628300  0.51571700  1.0
  Te  Te11  1  0.33651100  0.33651100  0.01877200  1.0
  O  O12  1  0.33879200  0.83058600  0.41069500  1.0
  O  O13  1  0.51129200  0.51129200  0.63821700  1.0
  O  O14  1  0.65671600  0.65671600  0.88248300  1.0
  O  O15  1  0.00884600  0.00884600  0.70808600  1.0
  O  O16  1  0.00545300  0.00545300  0.20412200  1.0
  O  O17  1  0.83058600  0.33879200  0.41069500  1.0
  O  O18  1  0.51538100  0.96146000  0.64915700  1.0
  O  O19  1  0.96146000  0.51538100  0.64915700  1.0
  O  O20  1  0.17642900  0.17642900  0.91059200  1.0
  O  O21  1  0.83204000  0.83204000  0.41217400  1.0
  O  O22  1  0.03210100  0.48426200  0.14705800  1.0
  O  O23  1  0.48426200  0.03210100  0.14705800  1.0
  O  O24  1  0.32529700  0.32529700  0.38296700  1.0
  O  O25  1  0.17073700  0.66615500  0.91157300  1.0
  O  O26  1  0.48223700  0.48223700  0.15010000  1.0
  O  O27  1  0.66615500  0.17073700  0.91157300  1.0

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