Mn3Cu3(TeO8)2

High-Entropy Materials HEA

MP-ID: mp-758477 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mn3Cu3(TeO8)2

MP-ID

mp-758477

Elements

Sites

Density

5.1540

g/cm³

Volume

279.22

Å³

Cell a

5.9507

Cell b

5.8488

Cell c

9.2223

α Angle

89.97

β Angle

87.60

γ Angle

119.43

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
9.60	9.2115	1.2	(0,0,1)
17.13	5.1765	13.6	(1,0,0)
17.41	5.0924	8.6	(0,1,0)
17.41	5.0924	8.9	(1,-1,0)
19.26	4.6088	90.7	(1,0,1)
19.27	4.6058	67.9	(0,0,2)
19.72	4.5030	99.1	(0,1,1)
19.72	4.5013	98.6	(1,-1,1)
20.08	4.4225	100.0	(1,0,-1)
20.12	4.4133	99.4	(1,-1,-1)
20.13	4.4118	99.5	(0,1,-1)
25.25	3.5265	42.0	(1,0,2)
25.77	3.4577	36.3	(0,1,2)
25.78	3.4562	36.2	(1,-1,2)
26.39	3.3769	26.3	(1,-1,-2)
26.40	3.3755	26.1	(0,1,-2)
26.52	3.3613	30.7	(1,0,-2)
30.07	2.9722	9.1	(1,1,0)
30.07	2.9722	9.1	(2,-1,0)
30.57	2.9244	8.8	(1,-2,0)
33.20	2.6987	42.3	(1,0,3)
33.72	2.6581	32.0	(0,1,3)
33.73	2.6570	32.0	(1,-1,3)
34.46	2.6028	32.3	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-1.32796

eV/atom

Energy/atom

-6.54620

eV/atom

Energy above Hull

0.0659

eV/atom

Uncorrected Energy

-5.8797

eV/atom

Volume/atom

11.63

Å³

c/a Ratio

1.5498

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.7722

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038580

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

15.1356

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.028%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7749

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadrubq aaaegdlg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758477

Reference Citation

The crystal structure and related material properties of Mn3Cu3(TeO8)2 were obtained from the Materials Project database (MP-ID: mp-758477, 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_Mn3Cu3(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95065964
_cell_length_b   5.84877930
_cell_length_c   9.22228234
_cell_angle_alpha   89.97198306
_cell_angle_beta   87.60409795
_cell_angle_gamma   119.43384743
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Cu3(TeO8)2
_chemical_formula_sum   'Mn3 Cu3 Te2 O16'
_cell_volume   279.21717720
_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
  Mn  Mn0  1  0.66298200  0.83148000  0.21277400  1.0
  Mn  Mn1  1  0.82796200  0.66289900  0.70956500  1.0
  Mn  Mn2  1  0.82792200  0.16502200  0.70955100  1.0
  Cu  Cu3  1  0.16471400  0.82977600  0.20901400  1.0
  Cu  Cu4  1  0.16426600  0.33458900  0.20894700  1.0
  Cu  Cu5  1  0.33563400  0.16783500  0.71143600  1.0
  Te  Te6  1  0.33318500  0.66694800  0.48520700  1.0
  Te  Te7  1  0.65667600  0.32826900  0.99039400  1.0
  O  O8  1  0.16625200  0.83001900  0.59598600  1.0
  O  O9  1  0.04689800  0.52415800  0.34825900  1.0
  O  O10  1  0.34414100  0.67318400  0.11622300  1.0
  O  O11  1  0.99185900  0.99462000  0.29917700  1.0
  O  O12  1  0.98396800  0.99215900  0.80341700  1.0
  O  O13  1  0.16619200  0.33649300  0.59576800  1.0
  O  O14  1  0.50967100  0.97260500  0.34992400  1.0
  O  O15  1  0.50847200  0.53637100  0.34973200  1.0
  O  O16  1  0.32372700  0.16124600  0.09258200  1.0
  O  O17  1  0.65584600  0.82790800  0.60373100  1.0
  O  O18  1  0.53050100  0.49237600  0.84522500  1.0
  O  O19  1  0.53050200  0.03796700  0.84515300  1.0
  O  O20  1  0.68003600  0.33991800  0.60969200  1.0
  O  O21  1  0.81552100  0.65236900  0.09406400  1.0
  O  O22  1  0.95665700  0.47839300  0.83559600  1.0
  O  O23  1  0.81641500  0.16359300  0.09430200  1.0

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