ZnCu2(TeO4)2

High-Entropy Materials HEA

MP-ID: mp-1041016 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

ZnCu2(TeO4)2

MP-ID

mp-1041016

Elements

Sites

Density

5.1851

g/cm³

Volume

737.47

Å³

Cell a

6.5178

Cell b

8.6030

Cell c

13.2067

α Angle

90.00

β Angle

95.22

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

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
12.29	7.1996	2.0	(0,1,1)
13.64	6.4908	3.9	(1,0,0)
16.97	5.2245	6.3	(0,1,2)
17.11	5.1815	12.0	(1,1,0)
17.94	4.9449	7.7	(1,1,-1)
18.86	4.7056	1.5	(1,1,1)
20.08	4.4226	1.4	(1,0,2)
20.65	4.3015	26.0	(0,2,0)
21.04	4.2217	34.3	(1,1,-2)
21.74	4.0884	33.2	(0,2,1)
22.61	3.9333	3.6	(1,1,2)
22.77	3.9061	25.9	(0,1,3)
24.73	3.5998	11.4	(0,2,2)
24.83	3.5856	1.5	(1,2,0)
25.42	3.5044	38.5	(1,2,-1)
25.65	3.4735	38.2	(1,1,-3)
26.09	3.4160	7.7	(1,2,1)
27.12	3.2880	100.0	(0,0,4)
27.59	3.2330	35.5	(1,1,3)
27.73	3.2168	35.8	(1,2,-2)
28.96	3.0836	4.3	(1,2,2)
29.07	3.0713	4.8	(0,1,4)
29.31	3.0470	26.7	(1,0,-4)
29.42	3.0365	34.0	(2,1,0)

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Energy Properties

Formation Energy/atom

-1.23574

eV/atom

Energy/atom

-5.49177

eV/atom

Energy above Hull

0.1192

eV/atom

Uncorrected Energy

-5.0690

eV/atom

Volume/atom

14.18

Å³

c/a Ratio

2.0263

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0785

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0720

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9127

J/mol·K

Ω Parameter

12.7752

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.871%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7418

smaller = more stable mixing

VEC

5.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.284

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaegega

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041016

Reference Citation

The crystal structure and related material properties of ZnCu2(TeO4)2 were obtained from the Materials Project database (MP-ID: mp-1041016, 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_ZnCu2(TeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51780291
_cell_length_b   8.60304500
_cell_length_c   13.20673384
_cell_angle_alpha   90.00000000
_cell_angle_beta   95.22205217
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCu2(TeO4)2
_chemical_formula_sum   'Zn4 Cu8 Te8 O32'
_cell_volume   737.46689203
_cell_formula_units_Z   4
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
  Zn  Zn0  1  0.11209700  0.14542200  0.04531800  1.0
  Zn  Zn1  1  0.88790300  0.85457800  0.95468200  1.0
  Zn  Zn2  1  0.88790300  0.64542200  0.45468200  1.0
  Zn  Zn3  1  0.11209700  0.35457800  0.54531800  1.0
  Cu  Cu4  1  0.73393000  0.18781000  0.88228900  1.0
  Cu  Cu5  1  0.38043500  0.06174800  0.62632500  1.0
  Cu  Cu6  1  0.61956500  0.93825200  0.37367500  1.0
  Cu  Cu7  1  0.26607000  0.81219000  0.11771100  1.0
  Cu  Cu8  1  0.73393000  0.31219000  0.38228900  1.0
  Cu  Cu9  1  0.38043500  0.43825200  0.12632500  1.0
  Cu  Cu10  1  0.26607000  0.68781000  0.61771100  1.0
  Cu  Cu11  1  0.61956500  0.56174800  0.87367500  1.0
  Te  Te12  1  0.08986300  0.45205400  0.84356000  1.0
  Te  Te13  1  0.08986300  0.04794600  0.34356000  1.0
  Te  Te14  1  0.64599800  0.11077600  0.14045300  1.0
  Te  Te15  1  0.91013700  0.95205400  0.65644000  1.0
  Te  Te16  1  0.35400200  0.88922400  0.85954700  1.0
  Te  Te17  1  0.35400200  0.61077600  0.35954700  1.0
  Te  Te18  1  0.64599800  0.38922400  0.64045300  1.0
  Te  Te19  1  0.91013700  0.54794600  0.15644000  1.0
  O  O20  1  0.02912900  0.24279500  0.40079300  1.0
  O  O21  1  0.65936800  0.02256700  0.59297300  1.0
  O  O22  1  0.19233200  0.57225200  0.49285400  1.0
  O  O23  1  0.80766800  0.07225100  0.00714600  1.0
  O  O24  1  0.02912900  0.25720500  0.90079300  1.0
  O  O25  1  0.97087100  0.75720500  0.59920700  1.0
  O  O26  1  0.08430800  0.10822400  0.61040600  1.0
  O  O27  1  0.53467600  0.91032000  0.14927800  1.0
  O  O28  1  0.53467600  0.58968000  0.64927800  1.0
  O  O29  1  0.32834900  0.87365100  0.69629200  1.0
  O  O30  1  0.67165100  0.37365100  0.80370800  1.0
  O  O31  1  0.46532400  0.08968000  0.85072200  1.0
  O  O32  1  0.91569200  0.89177600  0.38959400  1.0
  O  O33  1  0.90710800  0.54230500  0.29664700  1.0
  O  O34  1  0.39820500  0.28043500  0.58628500  1.0
  O  O35  1  0.39820500  0.21956500  0.08628500  1.0
  O  O36  1  0.09289200  0.04230500  0.20335300  1.0
  O  O37  1  0.46532400  0.41032000  0.35072200  1.0
  O  O38  1  0.09289200  0.45769500  0.70335300  1.0
  O  O39  1  0.80766800  0.42774800  0.50714600  1.0
  O  O40  1  0.65936800  0.47743300  0.09297300  1.0
  O  O41  1  0.67165100  0.12634900  0.30370800  1.0
  O  O42  1  0.97087100  0.74279500  0.09920700  1.0
  O  O43  1  0.08430800  0.39177600  0.11040600  1.0
  O  O44  1  0.19233200  0.92774800  0.99285400  1.0
  O  O45  1  0.60179500  0.78043500  0.91371500  1.0
  O  O46  1  0.34063200  0.97743300  0.40702700  1.0
  O  O47  1  0.34063200  0.52256700  0.90702700  1.0
  O  O48  1  0.91569200  0.60822400  0.88959400  1.0
  O  O49  1  0.60179500  0.71956500  0.41371500  1.0
  O  O50  1  0.32834900  0.62634900  0.19629200  1.0
  O  O51  1  0.90710800  0.95769500  0.79664700  1.0

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