Mn3Co3(TeO8)2

High-Entropy Materials HEA

MP-ID: mp-772448 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn3Co3(TeO8)2

MP-ID

mp-772448

Elements

Sites

Density

4.9656

g/cm³

Volume

285.19

Å³

Cell a

5.9308

Cell b

5.9742

Cell c

9.2757

α Angle

91.80

β Angle

89.16

γ Angle

119.75

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
17.10	5.1846	14.4	(0,1,0)
17.22	5.1489	9.3	(1,0,0)
17.23	5.1466	12.0	(1,-1,0)
19.15	4.6356	51.7	(0,0,2)
19.38	4.5798	90.7	(0,1,-1)
19.50	4.5513	88.7	(1,-1,1)
19.71	4.5035	100.0	(1,0,-1)
19.73	4.4991	96.7	(1,0,1)
19.85	4.4723	86.1	(0,1,1)
19.95	4.4499	87.5	(1,-1,-1)
25.42	3.5046	31.6	(0,1,-2)
25.52	3.4908	26.6	(1,-1,2)
25.85	3.4470	30.8	(1,0,-2)
25.88	3.4431	25.8	(1,0,2)
26.14	3.4088	28.8	(0,1,2)
26.21	3.3998	30.4	(1,-1,-2)
29.92	2.9869	9.6	(1,1,0)
29.93	2.9855	9.6	(1,-2,0)
30.14	2.9651	9.5	(2,-1,0)
33.34	2.6877	31.5	(0,1,-3)
33.42	2.6810	33.8	(1,-1,3)
33.81	2.6511	25.6	(1,0,-3)
33.85	2.6484	28.9	(1,0,3)
34.19	2.6226	27.1	(0,1,3)

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Energy Properties

Formation Energy/atom

-1.45186

eV/atom

Energy/atom

-7.04937

eV/atom

Energy above Hull

0.0906

eV/atom

Uncorrected Energy

-6.1781

eV/atom

Volume/atom

11.88

Å³

c/a Ratio

1.5640

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.077140

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 (2)

aaabzibv aaacyhqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772448

Reference Citation

The crystal structure and related material properties of Mn3Co3(TeO8)2 were obtained from the Materials Project database (MP-ID: mp-772448, 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   5.93076800
_cell_length_b   5.97421554
_cell_length_c   9.27570519
_cell_angle_alpha   91.80316990
_cell_angle_beta   89.16206376
_cell_angle_gamma   119.75355316
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Co3(TeO8)2
_chemical_formula_sum   'Mn3 Co3 Te2 O16'
_cell_volume   285.18531832
_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  0.16974600  0.82693500  0.79202100  1.0
  Mn  Mn1  1  0.82871500  0.65809900  0.28912100  1.0
  Mn  Mn2  1  0.33261400  0.16662600  0.29549700  1.0
  Co  Co3  1  0.66314600  0.82920300  0.78642800  1.0
  Co  Co4  1  0.17084900  0.33767600  0.78428100  1.0
  Co  Co5  1  0.82633300  0.16505600  0.28066300  1.0
  Te  Te6  1  0.33008200  0.66164700  0.51161900  1.0
  Te  Te7  1  0.67068900  0.33500000  0.01067700  1.0
  O  O8  1  0.65294900  0.82345400  0.40297600  1.0
  O  O9  1  0.47820500  0.52185100  0.64923400  1.0
  O  O10  1  0.33434700  0.67001600  0.88990300  1.0
  O  O11  1  0.00179700  0.99464400  0.70406300  1.0
  O  O12  1  0.99621000  0.99232700  0.20335900  1.0
  O  O13  1  0.16657500  0.33916300  0.40576100  1.0
  O  O14  1  0.46544200  0.95685000  0.65737300  1.0
  O  O15  1  0.03949400  0.53044700  0.65854000  1.0
  O  O16  1  0.83630800  0.17299500  0.90974000  1.0
  O  O17  1  0.16197400  0.80947700  0.40193500  1.0
  O  O18  1  0.96172000  0.48967400  0.15726400  1.0
  O  O19  1  0.51899800  0.04987300  0.15083800  1.0
  O  O20  1  0.66741600  0.34077400  0.38872000  1.0
  O  O21  1  0.83743700  0.65386500  0.90104400  1.0
  O  O22  1  0.54255600  0.50509600  0.15092700  1.0
  O  O23  1  0.34660000  0.16945000  0.90229200  1.0

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