Li4Ti3Cu3(TeO8)2

High-Entropy Materials HEA

MP-ID: mp-758259 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Ti3Cu3(TeO8)2

MP-ID

mp-758259

Elements

Sites

Density

4.6225

g/cm³

Volume

313.68

Å³

Cell a

5.9862

Cell b

5.9862

Cell c

10.1271

α Angle

88.52

β Angle

88.52

γ Angle

59.85

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
8.74	10.1226	6.6	(0,0,0,1)
17.10	5.1857	13.6	(1,1,-2,0)
17.13	5.1759	9.1	(1,0,-1,0)
17.52	5.0613	31.5	(0,0,0,2)
18.99	4.6721	42.9	(1,1,-2,1)
19.14	4.6364	96.5	(1,0,-1,1)
19.38	4.5809	100.0	(1,0,-1,-1)
19.46	4.5606	55.4	(1,1,-2,-1)
24.20	3.6772	21.9	(1,1,-2,2)
24.41	3.6459	48.1	(1,0,-1,2)
24.79	3.5922	14.0	(1,0,-1,-2)
24.95	3.5694	17.2	(1,1,-2,-2)
29.86	2.9921	14.4	(2,1,-3,0)
29.92	2.9865	7.6	(1,-1,0,0)
31.19	2.8675	27.1	(1,1,-2,3)
31.23	2.8644	1.5	(1,-1,0,1)
31.39	2.8495	2.1	(2,1,-3,-1)
31.43	2.8460	38.8	(1,0,-1,3)
31.87	2.8076	55.6	(1,0,-1,-3)
32.08	2.7905	15.0	(1,1,-2,-3)
34.42	2.6053	51.9	(2,1,-3,2)
34.59	2.5929	13.5	(2,2,-4,0)
34.66	2.5880	21.8	(2,0,-2,0)
34.88	2.5721	49.6	(1,-1,0,2)

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Energy Properties

Formation Energy/atom

-2.17592

eV/atom

Energy/atom

-6.78570

eV/atom

Energy above Hull

0.0747

eV/atom

Uncorrected Energy

-6.3931

eV/atom

Volume/atom

11.20

Å³

c/a Ratio

1.6917

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9418

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009380

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

0.1072

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.380%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9840

smaller = more stable mixing

VEC

4.321

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.148

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyqox aaadywtm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758259

Reference Citation

The crystal structure and related material properties of Li4Ti3Cu3(TeO8)2 were obtained from the Materials Project database (MP-ID: mp-758259, 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_Li4Ti3Cu3(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98620376
_cell_length_b   5.98620376
_cell_length_c   10.12710052
_cell_angle_alpha   88.52174393
_cell_angle_beta   88.52174393
_cell_angle_gamma   59.85310975
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti3Cu3(TeO8)2
_chemical_formula_sum   'Li4 Ti3 Cu3 Te2 O16'
_cell_volume   313.67616792
_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  0.65804500  0.65804500  0.08886000  1.0
  Li  Li1  1  0.99216800  0.99216800  0.01913000  1.0
  Li  Li2  1  0.00747400  0.00747400  0.51158100  1.0
  Li  Li3  1  0.33527500  0.33527500  0.59215500  1.0
  Ti  Ti4  1  0.35272100  0.83412100  0.78159100  1.0
  Ti  Ti5  1  0.83412100  0.35272100  0.78159100  1.0
  Ti  Ti6  1  0.17335300  0.17335300  0.27827200  1.0
  Cu  Cu7  1  0.83102300  0.83102300  0.79761500  1.0
  Cu  Cu8  1  0.16896600  0.66098100  0.28429800  1.0
  Cu  Cu9  1  0.66098100  0.16896600  0.28429800  1.0
  Te  Te10  1  0.67635700  0.67635700  0.49685100  1.0
  Te  Te11  1  0.33230300  0.33230300  0.01495900  1.0
  O  O12  1  0.34695400  0.86139700  0.39272900  1.0
  O  O13  1  0.51183600  0.51183600  0.68662800  1.0
  O  O14  1  0.65915700  0.65915700  0.89172100  1.0
  O  O15  1  0.00120800  0.00120800  0.70813000  1.0
  O  O16  1  0.00088600  0.00088600  0.20375200  1.0
  O  O17  1  0.86139700  0.34695400  0.39272900  1.0
  O  O18  1  0.48015500  0.98076100  0.66640100  1.0
  O  O19  1  0.98076100  0.48015500  0.66640100  1.0
  O  O20  1  0.16848300  0.16848300  0.90542100  1.0
  O  O21  1  0.84660000  0.84660000  0.41233600  1.0
  O  O22  1  0.02969100  0.45418800  0.13673900  1.0
  O  O23  1  0.45418800  0.02969100  0.13673900  1.0
  O  O24  1  0.33087700  0.33087700  0.38075400  1.0
  O  O25  1  0.17377200  0.66009000  0.91766900  1.0
  O  O26  1  0.47150700  0.47150700  0.14513400  1.0
  O  O27  1  0.66009000  0.17377200  0.91766900  1.0

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