Co3Cu3(TeO8)2

High-Entropy Materials HEA

MP-ID: mp-757881 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Co3Cu3(TeO8)2

MP-ID

mp-757881

Elements

Sites

Density

5.4303

g/cm³

Volume

268.68

Å³

Cell a

5.7365

Cell b

5.8256

Cell c

9.2042

α Angle

92.67

β Angle

90.05

γ Angle

118.98

Space Group

Point Group

Crystal System

Triclinic

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
17.43	5.0886	12.5	(0,1,0)
17.68	5.0162	6.2	(1,0,0)
17.82	4.9784	4.9	(1,-1,0)
19.31	4.5955	72.1	(0,0,2)
19.48	4.5566	82.3	(0,1,-1)
19.94	4.4535	92.7	(1,0,-1)
20.06	4.4258	100.0	(1,-1,1)
20.40	4.3544	94.4	(1,0,1)
20.40	4.3540	88.1	(0,1,1)
20.51	4.3307	90.7	(1,-1,-1)
25.41	3.5053	42.8	(0,1,-2)
25.94	3.4345	31.7	(1,0,-2)
26.04	3.4213	27.3	(1,-1,2)
26.66	3.3443	25.4	(1,0,2)
26.74	3.3340	24.0	(1,-1,-2)
26.83	3.3231	31.0	(0,1,2)
30.49	2.9314	7.3	(1,1,0)
30.74	2.9087	7.5	(1,-2,0)
31.18	2.8682	7.2	(2,-1,0)
33.32	2.6892	39.1	(0,1,-3)
33.87	2.6462	34.4	(1,0,-3)
33.96	2.6399	32.6	(1,-1,3)
34.72	2.5840	33.2	(1,0,3)
34.78	2.5795	30.8	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-1.06335

eV/atom

Energy/atom

-6.02801

eV/atom

Energy above Hull

0.0619

eV/atom

Uncorrected Energy

-5.3653

eV/atom

Volume/atom

11.19

Å³

c/a Ratio

1.6045

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0798

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000300

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

10.7785

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.764%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7079

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.375

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaczttm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757881

Reference Citation

The crystal structure and related material properties of Co3Cu3(TeO8)2 were obtained from the Materials Project database (MP-ID: mp-757881, 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_Co3Cu3(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73653400
_cell_length_b   5.82561217
_cell_length_c   9.20420398
_cell_angle_alpha   92.66533197
_cell_angle_beta   90.04726611
_cell_angle_gamma   118.98496840
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3Cu3(TeO8)2
_chemical_formula_sum   'Co3 Cu3 Te2 O16'
_cell_volume   268.67945598
_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
  Co  Co0  1  0.82986600  0.65836600  0.78637000  1.0
  Co  Co1  1  0.66037000  0.83078100  0.28673300  1.0
  Co  Co2  1  0.16579800  0.82567500  0.28981900  1.0
  Cu  Cu3  1  0.82582500  0.16005500  0.78757400  1.0
  Cu  Cu4  1  0.32937900  0.16317000  0.78786500  1.0
  Cu  Cu5  1  0.16665400  0.33344300  0.28731200  1.0
  Te  Te6  1  0.67625500  0.34912100  0.51176000  1.0
  Te  Te7  1  0.33516600  0.65911900  0.01127500  1.0
  O  O8  1  0.82912200  0.16252200  0.40872900  1.0
  O  O9  1  0.51262000  0.04631300  0.65130700  1.0
  O  O10  1  0.66815800  0.34803800  0.87916300  1.0
  O  O11  1  0.99079200  0.97743200  0.69564400  1.0
  O  O12  1  0.99117300  0.98546700  0.19482500  1.0
  O  O13  1  0.32659600  0.16698300  0.40319300  1.0
  O  O14  1  0.97790500  0.50413600  0.65638900  1.0
  O  O15  1  0.54142700  0.52571500  0.64651800  1.0
  O  O16  1  0.15686000  0.30954400  0.90859900  1.0
  O  O17  1  0.84208400  0.67705000  0.39840000  1.0
  O  O18  1  0.50107900  0.52761400  0.15559300  1.0
  O  O19  1  0.03679300  0.51844800  0.16011800  1.0
  O  O20  1  0.34065400  0.67638700  0.38542700  1.0
  O  O21  1  0.66090400  0.82304200  0.90811700  1.0
  O  O22  1  0.48034700  0.95965900  0.16840100  1.0
  O  O23  1  0.15437500  0.81192000  0.91514600  1.0

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