Li3Cu3TeO8

High-Entropy Materials HEA

MP-ID: mp-772822 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li3Cu3TeO8

MP-ID

mp-772822

Elements

Sites

Density

4.9576

g/cm³

Volume

156.44

Å³

Cell a

6.0329

Cell b

6.0329

Cell c

6.0329

α Angle

60.34

β Angle

60.34

γ Angle

60.34

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
17.93	4.9466	13.8	(1,0,0)
18.05	4.9133	100.0	(1,1,1)
20.77	4.2766	4.9	(1,1,0)
29.46	3.0317	2.1	(1,0,-1)
29.62	3.0164	1.2	(2,1,1)
34.70	2.5849	48.4	(1,1,-1)
34.77	2.5801	4.5	(2,1,0)
36.32	2.4733	21.6	(2,0,0)
36.58	2.4567	7.4	(2,2,2)
42.27	2.1383	62.4	(2,2,0)
46.31	1.9607	17.6	(3,1,1)
55.75	1.6489	1.0	(2,-1,2)
55.98	1.6427	10.3	(3,1,3)
55.98	1.6427	5.2	(3,3,1)
56.16	1.6378	2.8	(3,3,3)
61.14	1.5159	18.2	(2,0,-2)
61.48	1.5082	5.7	(2,2,4)
61.48	1.5082	11.5	(4,2,2)
64.31	1.4485	11.5	(3,-1,1)
64.31	1.4485	5.7	(3,1,-1)
72.25	1.3076	3.4	(3,-1,-1)
72.25	1.3076	1.7	(1,1,-3)
73.24	1.2924	2.3	(2,-2,2)
73.24	1.2924	1.2	(2,2,-2)

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Energy Properties

Formation Energy/atom

-1.47458

eV/atom

Energy/atom

-5.52467

eV/atom

Energy above Hull

0.0752

eV/atom

Uncorrected Energy

-5.1583

eV/atom

Volume/atom

10.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9991

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6407

J/mol·K

Ω Parameter

4.4161

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.739%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0067

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.960

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhmv aaadxfjh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772822

Reference Citation

The crystal structure and related material properties of Li3Cu3TeO8 were obtained from the Materials Project database (MP-ID: mp-772822, 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_Li3Cu3TeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03290334
_cell_length_b   6.03290334
_cell_length_c   6.03290358
_cell_angle_alpha   60.33517752
_cell_angle_beta   60.33517752
_cell_angle_gamma   60.33518384
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cu3TeO8
_chemical_formula_sum   'Li3 Cu3 Te1 O8'
_cell_volume   156.43899247
_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  0.00000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu4  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.00000000  0.50000000  1.0
  Te  Te6  1  0.00000000  0.00000000  0.00000000  1.0
  O  O7  1  0.73166000  0.73166000  0.73166000  1.0
  O  O8  1  0.77624100  0.22789100  0.22789100  1.0
  O  O9  1  0.22789100  0.22789100  0.77624100  1.0
  O  O10  1  0.26834000  0.26834000  0.26834000  1.0
  O  O11  1  0.22789100  0.77624100  0.22789100  1.0
  O  O12  1  0.22375900  0.77210900  0.77210900  1.0
  O  O13  1  0.77210900  0.77210900  0.22375900  1.0
  O  O14  1  0.77210900  0.22375900  0.77210900  1.0

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