Mn3Cr3(TeO8)2

High-Entropy Materials HEA

MP-ID: mp-772061 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mn3Cr3(TeO8)2

MP-ID

mp-772061

Elements

Sites

Density

4.8737

g/cm³

Volume

283.47

Å³

Cell a

5.9558

Cell b

5.9558

Cell c

9.2162

α Angle

89.77

β Angle

89.77

γ Angle

60.13

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
17.17	5.1645	13.8	(1,0,-1,0)
17.20	5.1545	6.8	(1,1,-2,0)
19.26	4.6080	22.4	(0,0,0,2)
19.69	4.5099	100.0	(1,0,-1,1)
19.69	4.5078	51.9	(1,1,-2,1)
19.73	4.5008	97.0	(1,0,-1,-1)
19.77	4.4896	45.3	(1,1,-2,-1)
25.87	3.4435	14.1	(1,1,-2,2)
25.88	3.4424	31.6	(1,0,-1,2)
25.94	3.4343	30.1	(1,0,-1,-2)
26.00	3.4273	15.1	(1,1,-2,-2)
29.95	2.9836	6.0	(1,-1,0,0)
30.01	2.9779	11.8	(2,1,-3,0)
33.90	2.6444	15.4	(1,1,-2,3)
33.92	2.6430	29.5	(1,0,-1,3)
33.99	2.6375	29.3	(1,0,-1,-3)
34.04	2.6334	15.0	(1,1,-2,-3)
34.74	2.5822	20.9	(2,0,-2,0)
34.81	2.5772	10.1	(2,2,-4,0)
35.84	2.5058	38.1	(2,1,-3,2)
35.86	2.5045	40.2	(1,-1,0,2)
35.98	2.4964	40.7	(2,1,-3,-2)
36.10	2.4880	25.6	(2,0,-2,1)
36.15	2.4851	12.6	(2,2,-4,1)

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Energy Properties

Formation Energy/atom

-1.84192

eV/atom

Energy/atom

-7.75439

eV/atom

Energy above Hull

0.0861

eV/atom

Uncorrected Energy

-6.8380

eV/atom

Volume/atom

11.81

Å³

c/a Ratio

1.5474

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.067030

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.028%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8166

smaller = more stable mixing

VEC

4.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzicp aaaefycn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772061

Reference Citation

The crystal structure and related material properties of Mn3Cr3(TeO8)2 were obtained from the Materials Project database (MP-ID: mp-772061, 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_Mn3Cr3(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95578073
_cell_length_b   5.95578073
_cell_length_c   9.21617433
_cell_angle_alpha   89.76518897
_cell_angle_beta   89.76518897
_cell_angle_gamma   60.12780244
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Cr3(TeO8)2
_chemical_formula_sum   'Mn3 Cr3 Te2 O16'
_cell_volume   283.47299899
_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  0.83121500  0.83121500  0.21075000  1.0
  Mn  Mn1  1  0.66507200  0.16801100  0.70966800  1.0
  Mn  Mn2  1  0.16801100  0.66507200  0.70966800  1.0
  Cr  Cr3  1  0.83089400  0.33757800  0.21056900  1.0
  Cr  Cr4  1  0.33757800  0.83089400  0.21056900  1.0
  Cr  Cr5  1  0.16997200  0.16997200  0.71141000  1.0
  Te  Te6  1  0.66482200  0.66482200  0.48670900  1.0
  Te  Te7  1  0.33236000  0.33236000  0.98869300  1.0
  O  O8  1  0.82895200  0.34369300  0.59632400  1.0
  O  O9  1  0.52120100  0.52120100  0.34554100  1.0
  O  O10  1  0.67184600  0.67184600  0.10930100  1.0
  O  O11  1  0.99557500  0.99557500  0.30340700  1.0
  O  O12  1  0.99562400  0.99562400  0.80185000  1.0
  O  O13  1  0.34369300  0.82895200  0.59632400  1.0
  O  O14  1  0.95804100  0.52462200  0.34268000  1.0
  O  O15  1  0.52462200  0.95804100  0.34268000  1.0
  O  O16  1  0.17117100  0.17117100  0.09570700  1.0
  O  O17  1  0.82372200  0.82372200  0.59774500  1.0
  O  O18  1  0.47821900  0.04290300  0.84487600  1.0
  O  O19  1  0.04290300  0.47821900  0.84487600  1.0
  O  O20  1  0.33960900  0.33960900  0.61167100  1.0
  O  O21  1  0.65511300  0.17005600  0.09764900  1.0
  O  O22  1  0.48016600  0.48016600  0.84941400  1.0
  O  O23  1  0.17005600  0.65511300  0.09764900  1.0

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