Cr3Co3(TeO8)2

High-Entropy Materials HEA

MP-ID: mp-757983 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Cr3Co3(TeO8)2

MP-ID

mp-757983

Elements

Sites

Density

5.2370

g/cm³

Volume

267.61

Å³

Cell a

5.8146

Cell b

5.8384

Cell c

9.1183

α Angle

90.01

β Angle

88.65

γ Angle

120.14

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
9.70	9.1149	1.3	(0,0,1)
17.57	5.0489	12.7	(1,-1,0)
17.57	5.0488	12.7	(0,1,0)
17.64	5.0268	14.6	(1,0,0)
19.48	4.5574	54.2	(0,0,2)
19.94	4.4534	100.0	(1,0,1)
19.99	4.4426	97.8	(1,-1,1)
19.99	4.4422	97.7	(0,1,1)
20.22	4.3913	88.9	(0,1,-1)
20.22	4.3910	89.1	(1,-1,-1)
20.41	4.3519	81.9	(1,0,-1)
26.03	3.4231	27.6	(1,0,2)
26.16	3.4065	25.2	(1,-1,2)
26.16	3.4061	25.4	(0,1,2)
26.53	3.3604	29.6	(0,1,-2)
26.53	3.3600	29.4	(1,-1,-2)
26.76	3.3315	28.4	(1,0,-2)
30.63	2.9192	10.2	(1,-2,0)
30.76	2.9065	10.0	(2,-1,0)
30.76	2.9064	10.0	(1,1,0)
34.06	2.6322	30.0	(1,0,3)
34.23	2.6193	30.7	(1,-1,3)
34.24	2.6190	30.5	(0,1,3)
34.66	2.5878	29.4	(0,1,-3)

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Energy Properties

Formation Energy/atom

-1.56188

eV/atom

Energy/atom

-7.22077

eV/atom

Energy above Hull

0.0921

eV/atom

Uncorrected Energy

-6.3081

eV/atom

Volume/atom

11.15

Å³

c/a Ratio

1.5682

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9999

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.033630

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

19.5755

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.764%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7549

smaller = more stable mixing

VEC

4.875

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)

aaabywet aaaebyga

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757983

Reference Citation

The crystal structure and related material properties of Cr3Co3(TeO8)2 were obtained from the Materials Project database (MP-ID: mp-757983, 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_Cr3Co3(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81462392
_cell_length_b   5.83842021
_cell_length_c   9.11825627
_cell_angle_alpha   90.00690226
_cell_angle_beta   88.64518971
_cell_angle_gamma   120.13666857
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Co3(TeO8)2
_chemical_formula_sum   'Cr3 Co3 Te2 O16'
_cell_volume   267.60740484
_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
  Cr  Cr0  1  0.16534900  0.82626800  0.21707700  1.0
  Cr  Cr1  1  0.16530500  0.33971700  0.21687200  1.0
  Cr  Cr2  1  0.33634200  0.16788800  0.71893100  1.0
  Co  Co3  1  0.65336800  0.82700800  0.21228500  1.0
  Co  Co4  1  0.82512900  0.65551600  0.71266300  1.0
  Co  Co5  1  0.82507400  0.16900500  0.71275000  1.0
  Te  Te6  1  0.33912800  0.66940800  0.49387100  1.0
  Te  Te7  1  0.67150100  0.33588000  0.98964800  1.0
  O  O8  1  0.16735500  0.83470700  0.59673000  1.0
  O  O9  1  0.03759100  0.51897200  0.35141600  1.0
  O  O10  1  0.33765300  0.66932300  0.10824600  1.0
  O  O11  1  0.98498000  0.99270000  0.29810500  1.0
  O  O12  1  0.98751200  0.99347000  0.79714800  1.0
  O  O13  1  0.16743900  0.33231800  0.59669200  1.0
  O  O14  1  0.48882200  0.96269000  0.34083500  1.0
  O  O15  1  0.48883700  0.52647900  0.34063000  1.0
  O  O16  1  0.33744700  0.16892000  0.09602000  1.0
  O  O17  1  0.67443000  0.83695300  0.59690100  1.0
  O  O18  1  0.52369200  0.48575000  0.84299100  1.0
  O  O19  1  0.52361600  0.03761800  0.84313900  1.0
  O  O20  1  0.67144900  0.33534900  0.61195500  1.0
  O  O21  1  0.83268600  0.66600000  0.09466600  1.0
  O  O22  1  0.96272600  0.48115700  0.83136800  1.0
  O  O23  1  0.83256900  0.16710100  0.09478100  1.0

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