Mg4Cu5(TeO6)3

High-Entropy Materials HEA

MP-ID: mp-1046281 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Mg4Cu5(TeO6)3

MP-ID

mp-1046281

Elements

Sites

Density

5.1904

g/cm³

Volume

694.72

Å³

Cell a

8.7570

Cell b

8.7570

Cell c

10.4408

α Angle

84.36

β Angle

84.36

γ Angle

60.85

Space Group

C2/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
14.00	6.3266	5.6	(1,0,1)
14.80	5.9856	13.4	(1,0,-1)
17.10	5.1864	5.4	(0,0,2)
20.02	4.4348	7.9	(1,-1,0)
20.13	4.4107	31.0	(1,0,2)
20.39	4.3564	100.0	(2,1,0)
21.26	4.1791	1.2	(0,1,-2)
21.26	4.1791	1.2	(1,0,-2)
21.32	4.1669	5.3	(2,1,1)
21.80	4.0777	4.7	(1,-1,1)
21.92	4.0556	26.3	(1,1,-2)
22.91	3.8815	8.0	(2,1,-1)
23.72	3.7510	2.5	(2,2,0)
24.37	3.6519	19.5	(2,0,1)
26.44	3.3706	3.5	(1,-1,2)
27.72	3.2184	34.1	(2,2,2)
28.03	3.1839	2.5	(2,1,-2)
28.21	3.1633	1.3	(0,2,2)
28.21	3.1633	1.3	(2,0,2)
28.96	3.0833	1.7	(1,0,-3)
29.85	2.9928	54.4	(2,0,-2)
30.97	2.8872	5.0	(2,2,-2)
31.39	2.8494	29.0	(2,1,3)
31.47	2.8425	1.7	(3,2,0)

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Energy Properties

Formation Energy/atom

-1.70455

eV/atom

Energy/atom

-5.88825

eV/atom

Energy above Hull

0.0615

eV/atom

Uncorrected Energy

-5.4761

eV/atom

Volume/atom

11.58

Å³

c/a Ratio

1.1923

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0001

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.008640

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1040

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1789

J/mol·K

Ω Parameter

4.6938

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.190%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8512

smaller = more stable mixing

VEC

4.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.889

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7964

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaecuzy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046281

Reference Citation

The crystal structure and related material properties of Mg4Cu5(TeO6)3 were obtained from the Materials Project database (MP-ID: mp-1046281, 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_Mg4Cu5(TeO6)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.75704103
_cell_length_b   8.75704129
_cell_length_c   10.44079969
_cell_angle_alpha   84.36390426
_cell_angle_beta   84.36390344
_cell_angle_gamma   60.85166740
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Cu5(TeO6)3
_chemical_formula_sum   'Mg8 Cu10 Te6 O36'
_cell_volume   694.71615099
_cell_formula_units_Z   2
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
  Mg  Mg0  1  0.86876600  0.53298000  0.33120600  1.0
  Mg  Mg1  1  0.48073900  0.55608000  0.21535500  1.0
  Mg  Mg2  1  0.46702000  0.13123400  0.66879400  1.0
  Mg  Mg3  1  0.44392000  0.51926100  0.78464500  1.0
  Mg  Mg4  1  0.16460000  0.87268000  0.71548600  1.0
  Mg  Mg5  1  0.14148800  0.26002900  0.83120000  1.0
  Mg  Mg6  1  0.73997100  0.85851200  0.16880000  1.0
  Mg  Mg7  1  0.12732000  0.83540000  0.28451400  1.0
  Cu  Cu8  1  0.78887100  0.51357200  0.98674800  1.0
  Cu  Cu9  1  0.12180300  0.18069900  0.48622900  1.0
  Cu  Cu10  1  0.33405500  0.33646700  0.30419400  1.0
  Cu  Cu11  1  0.94579000  0.72546700  0.80397800  1.0
  Cu  Cu12  1  0.66353300  0.66594500  0.69580600  1.0
  Cu  Cu13  1  0.97270800  0.02729200  0.00000000  1.0
  Cu  Cu14  1  0.63523900  0.36476100  0.50000000  1.0
  Cu  Cu15  1  0.27453300  0.05421100  0.19602200  1.0
  Cu  Cu16  1  0.81930100  0.87819700  0.51377100  1.0
  Cu  Cu17  1  0.48642800  0.21112900  0.01325200  1.0
  Te  Te18  1  0.45320100  0.86132300  0.94769900  1.0
  Te  Te19  1  0.80413900  0.19569500  0.25009900  1.0
  Te  Te20  1  0.80430500  0.19586100  0.74990100  1.0
  Te  Te21  1  0.46938800  0.84499500  0.44759800  1.0
  Te  Te22  1  0.15500500  0.53061200  0.55240200  1.0
  Te  Te23  1  0.13867700  0.54679900  0.05230100  1.0
  O  O24  1  0.39007100  0.07656000  0.84401500  1.0
  O  O25  1  0.70618700  0.43666300  0.80005100  1.0
  O  O26  1  0.57156100  0.62285400  0.54998700  1.0
  O  O27  1  0.73989400  0.11220200  0.41626700  1.0
  O  O28  1  0.56333700  0.29381300  0.19994900  1.0
  O  O29  1  0.88779800  0.26010600  0.58373300  1.0
  O  O30  1  0.37926800  0.76690600  0.32201400  1.0
  O  O31  1  0.03212400  0.10937600  0.82489400  1.0
  O  O32  1  0.57594400  0.28301400  0.67445000  1.0
  O  O33  1  0.08387300  0.41922700  0.42429500  1.0
  O  O34  1  0.55372700  0.64439400  0.05540300  1.0
  O  O35  1  0.52402400  0.97325000  0.07614000  1.0
  O  O36  1  0.90219600  0.95457900  0.70014200  1.0
  O  O37  1  0.69209500  0.74097100  0.86230100  1.0
  O  O38  1  0.35560600  0.44627300  0.94459700  1.0
  O  O39  1  0.22907100  0.62484600  0.17785500  1.0
  O  O40  1  0.05496700  0.74695900  0.44437800  1.0
  O  O41  1  0.25902900  0.30790500  0.13769900  1.0
  O  O42  1  0.37714600  0.42843900  0.45001300  1.0
  O  O43  1  0.25304000  0.94503300  0.55562200  1.0
  O  O44  1  0.68480400  0.78145300  0.34416100  1.0
  O  O45  1  0.91641300  0.65025300  0.63770500  1.0
  O  O46  1  0.89062400  0.96787600  0.17510600  1.0
  O  O47  1  0.37515400  0.77092900  0.82214500  1.0
  O  O48  1  0.03661900  0.76872900  0.95000300  1.0
  O  O49  1  0.71961600  0.13222800  0.91711000  1.0
  O  O50  1  0.02675000  0.47597600  0.92386000  1.0
  O  O51  1  0.23309400  0.62073200  0.67798600  1.0
  O  O52  1  0.04542100  0.09780400  0.29985800  1.0
  O  O53  1  0.34974700  0.08358700  0.36229500  1.0
  O  O54  1  0.21854700  0.31519600  0.65583900  1.0
  O  O55  1  0.86777200  0.28038400  0.08289000  1.0
  O  O56  1  0.71698600  0.42405600  0.32555000  1.0
  O  O57  1  0.58077300  0.91612700  0.57570500  1.0
  O  O58  1  0.23127100  0.96338100  0.04999700  1.0
  O  O59  1  0.92344000  0.60992900  0.15598500  1.0

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