Mn3Co3(TeO8)2

High-Entropy Materials HEA

MP-ID: mp-771946 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mn3Co3(TeO8)2

MP-ID

mp-771946

Elements

Sites

Density

5.3443

g/cm³

Volume

264.97

Å³

Cell a

5.7094

Cell b

5.7094

Cell c

9.3532

α Angle

89.92

β Angle

89.92

γ Angle

60.36

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
17.88	4.9620	9.6	(1,0,-1,0)
17.97	4.9356	6.2	(1,1,-2,0)
18.98	4.6766	41.0	(0,0,0,2)
20.25	4.3849	100.0	(1,0,-1,1)
20.27	4.3819	99.0	(1,0,-1,-1)
20.33	4.3680	52.0	(1,1,-2,1)
20.36	4.3622	47.2	(1,1,-2,-1)
26.17	3.4047	24.9	(1,0,-1,2)
26.20	3.4019	34.6	(1,0,-1,-2)
26.23	3.3974	17.8	(1,1,-2,2)
26.27	3.3920	15.2	(1,1,-2,-2)
31.16	2.8700	5.3	(1,-1,0,0)
31.34	2.8546	10.6	(2,1,-3,0)
33.95	2.6408	40.6	(1,0,-1,3)
33.97	2.6389	36.3	(1,0,-1,-3)
33.99	2.6378	15.4	(1,1,-2,3)
34.04	2.6340	19.4	(1,1,-2,-3)
36.21	2.4810	23.7	(2,0,-2,0)
36.41	2.4678	10.6	(2,2,-4,0)
36.74	2.4461	47.6	(1,-1,0,2)
36.87	2.4381	46.4	(2,1,-3,2)
36.91	2.4350	46.1	(2,1,-3,-2)
37.50	2.3986	32.0	(2,0,-2,1)
37.51	2.3976	30.2	(2,0,-2,-1)

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Energy Properties

Formation Energy/atom

-1.45114

eV/atom

Energy/atom

-7.04865

eV/atom

Energy above Hull

0.0913

eV/atom

Uncorrected Energy

-6.1774

eV/atom

Volume/atom

11.04

Å³

c/a Ratio

1.6382

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0039

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030210

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

13.4682

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.623%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7782

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.313

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefwvg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771946

Reference Citation

The crystal structure and related material properties of Mn3Co3(TeO8)2 were obtained from the Materials Project database (MP-ID: mp-771946, 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_Mn3Co3(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70934842
_cell_length_b   5.70934842
_cell_length_c   9.35315013
_cell_angle_alpha   89.92022170
_cell_angle_beta   89.92022170
_cell_angle_gamma   60.35513550
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Co3(TeO8)2
_chemical_formula_sum   'Mn3 Co3 Te2 O16'
_cell_volume   264.97452919
_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  0.16614600  0.16614600  0.21437400  1.0
  Mn  Mn1  1  0.82903600  0.33763400  0.71677700  1.0
  Mn  Mn2  1  0.33763400  0.82903600  0.71677700  1.0
  Co  Co3  1  0.66013000  0.16812700  0.21627600  1.0
  Co  Co4  1  0.16812700  0.66013000  0.21627600  1.0
  Co  Co5  1  0.82728500  0.82728500  0.71245700  1.0
  Te  Te6  1  0.33384900  0.33384900  0.48912800  1.0
  Te  Te7  1  0.67091300  0.67091300  0.99846500  1.0
  O  O8  1  0.67704700  0.15916100  0.59815800  1.0
  O  O9  1  0.48322900  0.48322900  0.32905900  1.0
  O  O10  1  0.33136700  0.33136700  0.11112300  1.0
  O  O11  1  0.99914000  0.99914000  0.31304500  1.0
  O  O12  1  0.99851800  0.99851800  0.81139800  1.0
  O  O13  1  0.15916100  0.67704700  0.59815800  1.0
  O  O14  1  0.48629100  0.03019700  0.33577300  1.0
  O  O15  1  0.03019700  0.48629100  0.33577300  1.0
  O  O16  1  0.84654800  0.84654800  0.10072100  1.0
  O  O17  1  0.16300900  0.16300900  0.59739700  1.0
  O  O18  1  0.97061500  0.51229900  0.82948300  1.0
  O  O19  1  0.51229900  0.97061500  0.82948300  1.0
  O  O20  1  0.66221200  0.66221200  0.60934500  1.0
  O  O21  1  0.84096200  0.31740300  0.10230100  1.0
  O  O22  1  0.51412000  0.51412000  0.83319500  1.0
  O  O23  1  0.31740300  0.84096200  0.10230100  1.0

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