Ti3Cu3(TeO8)2

High-Entropy Materials HEA

MP-ID: mp-760579 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Ti3Cu3(TeO8)2

MP-ID

mp-760579

Elements

Sites

Density

4.8667

g/cm³

Volume

288.47

Å³

Cell a

5.9742

Cell b

5.9742

Cell c

9.3017

α Angle

88.71

β Angle

88.71

γ Angle

60.37

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
9.51	9.2985	2.1	(0,0,0,1)
17.08	5.1923	14.4	(1,0,-1,0)
17.18	5.1625	8.8	(1,1,-2,0)
19.09	4.6493	27.5	(0,0,0,2)
19.45	4.5643	45.8	(1,1,-2,1)
19.47	4.5590	93.5	(1,0,-1,1)
19.69	4.5083	100.0	(1,0,-1,-1)
19.89	4.4644	59.0	(1,1,-2,-1)
25.45	3.5005	19.6	(1,1,-2,2)
25.55	3.4865	38.7	(1,0,-1,2)
25.89	3.4413	27.4	(1,0,-1,-2)
26.13	3.4108	13.9	(1,1,-2,-2)
29.74	3.0036	5.5	(1,-1,0,0)
29.92	2.9863	11.1	(2,1,-3,0)
31.30	2.8582	2.0	(1,-1,0,1)
33.33	2.6885	18.2	(1,1,-2,3)
33.48	2.6769	32.5	(1,0,-1,3)
33.88	2.6462	30.1	(1,0,-1,-3)
34.13	2.6273	11.9	(1,1,-2,-3)
34.55	2.5962	20.5	(2,0,-2,0)
34.75	2.5812	13.7	(2,2,-4,0)
35.35	2.5389	42.6	(2,1,-3,2)
35.58	2.5229	41.4	(1,-1,0,2)
35.79	2.5091	30.2	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-1.92982

eV/atom

Energy/atom

-6.98974

eV/atom

Energy above Hull

0.0961

eV/atom

Uncorrected Energy

-6.5317

eV/atom

Volume/atom

12.02

Å³

c/a Ratio

1.5570

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.5897

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2911

J/mol·K

Ω Parameter

0.0628

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.164%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7771

smaller = more stable mixing

VEC

4.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-67.229

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadrwdu aaaefwnt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760579

Reference Citation

The crystal structure and related material properties of Ti3Cu3(TeO8)2 were obtained from the Materials Project database (MP-ID: mp-760579, 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_Ti3Cu3(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97420291
_cell_length_b   5.97420291
_cell_length_c   9.30170470
_cell_angle_alpha   88.70763065
_cell_angle_beta   88.70763065
_cell_angle_gamma   60.36586467
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Cu3(TeO8)2
_chemical_formula_sum   'Ti3 Cu3 Te2 O16'
_cell_volume   288.46596150
_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
  Ti  Ti0  1  0.16449700  0.66226900  0.21070400  1.0
  Ti  Ti1  1  0.66226900  0.16449700  0.21070400  1.0
  Ti  Ti2  1  0.83895200  0.83895200  0.70695800  1.0
  Cu  Cu3  1  0.16999500  0.16999500  0.20389300  1.0
  Cu  Cu4  1  0.34123800  0.83281100  0.70954200  1.0
  Cu  Cu5  1  0.83281100  0.34123800  0.70954200  1.0
  Te  Te6  1  0.32990800  0.32990800  0.48918500  1.0
  Te  Te7  1  0.66175400  0.66175400  0.98328100  1.0
  O  O8  1  0.16972700  0.64774200  0.59981800  1.0
  O  O9  1  0.47751000  0.47751000  0.34412000  1.0
  O  O10  1  0.34112600  0.34112600  0.10585900  1.0
  O  O11  1  0.99792900  0.99792900  0.29533200  1.0
  O  O12  1  0.99837100  0.99837100  0.80103600  1.0
  O  O13  1  0.64774200  0.16972700  0.59981800  1.0
  O  O14  1  0.04526400  0.49320200  0.35055700  1.0
  O  O15  1  0.49320200  0.04526400  0.35055700  1.0
  O  O16  1  0.82000400  0.82000400  0.10399600  1.0
  O  O17  1  0.16767600  0.16767600  0.59553400  1.0
  O  O18  1  0.52929800  0.95854100  0.84810900  1.0
  O  O19  1  0.95854100  0.52929800  0.84810900  1.0
  O  O20  1  0.67070600  0.67070600  0.60920200  1.0
  O  O21  1  0.34967700  0.81221200  0.09820600  1.0
  O  O22  1  0.51960300  0.51960300  0.84343600  1.0
  O  O23  1  0.81221200  0.34967700  0.09820600  1.0

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