Fe3Co3(TeO8)2

High-Entropy Materials HEA

MP-ID: mp-761932 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe3Co3(TeO8)2

MP-ID

mp-761932

Elements

Sites

Density

5.0367

g/cm³

Volume

282.05

Å³

Cell a

5.9306

Cell b

5.9357

Cell c

9.2058

α Angle

88.67

β Angle

87.95

γ Angle

60.57

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
17.15	5.1695	9.9	(0,1,-1,0)
17.17	5.1632	14.0	(1,0,-1,0)
17.32	5.1206	12.7	(1,1,-2,0)
19.30	4.5999	60.1	(0,0,0,2)
19.48	4.5574	86.6	(1,0,-1,1)
19.55	4.5406	91.0	(1,1,-2,1)
19.64	4.5192	100.0	(0,1,-1,1)
19.75	4.4944	96.3	(0,1,-1,-1)
19.95	4.4496	82.7	(1,0,-1,-1)
20.13	4.4106	84.2	(1,1,-2,-1)
25.57	3.4834	37.2	(1,0,-1,2)
25.59	3.4816	32.7	(1,1,-2,2)
25.84	3.4474	28.7	(0,1,-1,2)
26.01	3.4255	29.3	(0,1,-1,-2)
26.31	3.3877	24.8	(1,0,-1,-2)
26.49	3.3652	21.6	(1,1,-2,-2)
29.87	2.9918	9.3	(1,-1,0,0)
30.12	2.9669	9.1	(1,2,-3,0)
30.16	2.9633	8.8	(2,1,-3,0)
33.55	2.6714	29.4	(1,1,-2,3)
33.57	2.6697	29.1	(1,0,-1,3)
33.89	2.6449	26.0	(0,1,-1,3)
34.09	2.6300	25.4	(0,1,-1,-3)
34.43	2.6047	30.0	(1,0,-1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-1.32535

eV/atom

Energy/atom

-6.83636

eV/atom

Energy above Hull

0.1130

eV/atom

Uncorrected Energy

-5.8916

eV/atom

Volume/atom

11.75

Å³

c/a Ratio

1.5522

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.060270

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

72.1830

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.484%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7210

smaller = more stable mixing

VEC

5.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.063

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywgd aaaegbpl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761932

Reference Citation

The crystal structure and related material properties of Fe3Co3(TeO8)2 were obtained from the Materials Project database (MP-ID: mp-761932, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Fe3Co3(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93063900
_cell_length_b   5.93573419
_cell_length_c   9.20579432
_cell_angle_alpha   88.67079700
_cell_angle_beta   87.94790209
_cell_angle_gamma   60.56699069
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Co3(TeO8)2
_chemical_formula_sum   'Fe3 Co3 Te2 O16'
_cell_volume   282.05465478
_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
  Fe  Fe0  1  0.83967500  0.82731000  0.79352900  1.0
  Fe  Fe1  1  0.66721800  0.17429100  0.29162200  1.0
  Fe  Fe2  1  0.17302400  0.66851800  0.29208100  1.0
  Co  Co3  1  0.84575400  0.33379600  0.79442700  1.0
  Co  Co4  1  0.34954900  0.82811400  0.78375800  1.0
  Co  Co5  1  0.17618200  0.17333400  0.28373300  1.0
  Te  Te6  1  0.66159800  0.66823800  0.51144000  1.0
  Te  Te7  1  0.33626700  0.33064800  0.01034500  1.0
  O  O8  1  0.82500600  0.34722200  0.40340700  1.0
  O  O9  1  0.49719300  0.53881400  0.65975100  1.0
  O  O10  1  0.64418200  0.67309000  0.89220200  1.0
  O  O11  1  0.02832100  0.99019000  0.70321900  1.0
  O  O12  1  0.01472500  0.01229900  0.20000500  1.0
  O  O13  1  0.34477500  0.83356300  0.39959300  1.0
  O  O14  1  0.94772300  0.52001500  0.65094600  1.0
  O  O15  1  0.50777300  0.95929900  0.65789800  1.0
  O  O16  1  0.18103200  0.16611700  0.89729300  1.0
  O  O17  1  0.82379600  0.83106000  0.40284700  1.0
  O  O18  1  0.46431700  0.03965600  0.15824700  1.0
  O  O19  1  0.04162300  0.46080900  0.15841900  1.0
  O  O20  1  0.32043600  0.32467100  0.39072800  1.0
  O  O21  1  0.65836300  0.17026000  0.89956400  1.0
  O  O22  1  0.47865500  0.47452100  0.14671400  1.0
  O  O23  1  0.17301300  0.65396800  0.90251300  1.0

Get direct link