Li4Cu3TeO8

High-Entropy Materials HEA

MP-ID: mp-756554 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li4Cu3TeO8

MP-ID

mp-756554

Elements

Sites

Density

5.0306

g/cm³

Volume

156.46

Å³

Cell a

5.9714

Cell b

5.9714

Cell c

5.9714

α Angle

61.75

β Angle

61.75

γ Angle

61.75

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
17.81	4.9813	13.6	(1,0,0)
18.45	4.8101	100.0	(1,1,1)
20.78	4.2754	6.7	(1,1,0)
29.14	3.0643	3.1	(1,0,-1)
29.95	2.9836	2.1	(2,1,1)
34.36	2.6100	55.4	(1,1,-1)
34.71	2.5844	4.9	(2,1,0)
36.06	2.4906	26.3	(2,0,0)
37.39	2.4051	8.2	(2,2,2)
42.28	2.1377	48.1	(2,0,2)
42.28	2.1377	24.0	(2,2,0)
46.49	1.9535	20.4	(3,1,1)
48.09	1.8919	1.6	(3,2,1)
55.33	1.6604	1.6	(2,2,-1)
56.53	1.6280	15.3	(3,3,1)
57.48	1.6034	3.2	(3,3,3)
60.42	1.5321	21.8	(2,0,-2)
62.23	1.4918	6.4	(2,2,4)
62.23	1.4918	12.9	(4,2,2)
63.75	1.4599	18.9	(3,1,-1)
64.85	1.4377	1.1	(4,2,1)
71.39	1.3213	5.9	(3,-1,-1)
72.42	1.3050	4.4	(2,2,-2)
73.25	1.2922	8.6	(4,2,0)

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Energy Properties

Formation Energy/atom

-1.55173

eV/atom

Energy/atom

-5.46800

eV/atom

Energy above Hull

0.1170

eV/atom

Uncorrected Energy

-5.1245

eV/atom

Volume/atom

9.78

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9993

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

3.8434

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.193%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0463

smaller = more stable mixing

VEC

4.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.125

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhws aaaegcyo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756554

Reference Citation

The crystal structure and related material properties of Li4Cu3TeO8 were obtained from the Materials Project database (MP-ID: mp-756554, 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_Li4Cu3TeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97136344
_cell_length_b   5.97136344
_cell_length_c   5.97136406
_cell_angle_alpha   61.74958582
_cell_angle_beta   61.74958582
_cell_angle_gamma   61.74958683
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cu3TeO8
_chemical_formula_sum   'Li4 Cu3 Te1 O8'
_cell_volume   156.46117283
_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  0.50000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.00000000  0.50000000  0.00000000  1.0
  Li  Li3  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu4  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu6  1  0.00000000  0.50000000  0.50000000  1.0
  Te  Te7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.73002100  0.73002100  0.73002100  1.0
  O  O9  1  0.23016600  0.23016600  0.78383300  1.0
  O  O10  1  0.23016600  0.78383300  0.23016600  1.0
  O  O11  1  0.26997900  0.26997900  0.26997900  1.0
  O  O12  1  0.78383300  0.23016600  0.23016600  1.0
  O  O13  1  0.76983400  0.76983400  0.21616700  1.0
  O  O14  1  0.76983400  0.21616700  0.76983400  1.0
  O  O15  1  0.21616700  0.76983400  0.76983400  1.0

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