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Mn3Co3(TeO8)2

High-Entropy Materials HEA

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

Basic Information

Formula
Mn3Co3(TeO8)2
MP-ID
mp-771946
Elements
4
Sites
24
Density
5.3443
g/cm³
Volume
264.97
ų
Cell a
5.7094
Å
Cell b
5.7094
Å
Cell c
9.3532
Å
α Angle
89.92
°
β Angle
89.92
°
γ Angle
60.36
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
8.0039
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.030210
μB/ų

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
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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