Li4Fe3Co3(TeO8)2

High-Entropy Materials HEA

MP-ID: mp-849468 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Fe3Co3(TeO8)2

MP-ID

mp-849468

Elements

Sites

Density

4.8492

g/cm³

Volume

302.47

Å³

Cell a

5.9907

Cell b

5.9907

Cell c

9.7505

α Angle

89.44

β Angle

89.44

γ Angle

59.82

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
17.08	5.1925	6.0	(1,1,-2,0)
17.12	5.1785	12.6	(1,0,-1,0)
18.20	4.8749	20.3	(0,0,0,2)
19.28	4.6046	49.7	(1,1,-2,1)
19.36	4.5841	99.1	(1,0,-1,1)
19.45	4.5628	100.0	(1,0,-1,-1)
19.46	4.5618	49.8	(1,1,-2,-1)
24.91	3.5742	17.1	(1,1,-2,2)
25.02	3.5596	33.3	(1,0,-1,2)
25.16	3.5397	28.9	(1,0,-1,-2)
25.20	3.5343	15.4	(1,1,-2,-2)
29.83	2.9952	13.5	(2,1,-3,0)
29.91	2.9871	6.7	(1,-1,0,0)
32.33	2.7689	19.3	(1,1,-2,3)
32.44	2.7597	35.5	(1,0,-1,3)
32.61	2.7458	35.6	(1,0,-1,-3)
32.67	2.7410	17.4	(1,1,-2,-3)
34.55	2.5963	11.4	(2,2,-4,0)
34.64	2.5892	22.6	(2,0,-2,0)
35.01	2.5632	47.8	(2,1,-3,2)
35.24	2.5470	45.8	(1,-1,0,2)
35.32	2.5410	46.5	(2,1,-3,-2)
35.69	2.5159	15.0	(2,2,-4,1)
35.83	2.5060	29.4	(2,0,-2,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.67729

eV/atom

Energy/atom

-6.67372

eV/atom

Energy above Hull

0.0639

eV/atom

Uncorrected Energy

-5.8639

eV/atom

Volume/atom

10.80

Å³

c/a Ratio

1.6276

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.062820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

2.2021

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.745%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9551

smaller = more stable mixing

VEC

4.536

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.537

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzntc aaadyvma

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849468

Reference Citation

The crystal structure and related material properties of Li4Fe3Co3(TeO8)2 were obtained from the Materials Project database (MP-ID: mp-849468, 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_Li4Fe3Co3(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99068922
_cell_length_b   5.99068922
_cell_length_c   9.75046227
_cell_angle_alpha   89.44070377
_cell_angle_beta   89.44070377
_cell_angle_gamma   59.81837832
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe3Co3(TeO8)2
_chemical_formula_sum   'Li4 Fe3 Co3 Te2 O16'
_cell_volume   302.47128168
_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
  Li  Li0  1  0.66489600  0.66489600  0.91089900  1.0
  Li  Li1  1  0.00161100  0.00161100  0.98644200  1.0
  Li  Li2  1  0.00486000  0.00486000  0.48265700  1.0
  Li  Li3  1  0.33345200  0.33345200  0.41078700  1.0
  Fe  Fe4  1  0.82998000  0.82998000  0.21421900  1.0
  Fe  Fe5  1  0.65915600  0.16888100  0.71271600  1.0
  Fe  Fe6  1  0.16888100  0.65915600  0.71271600  1.0
  Co  Co7  1  0.82490100  0.34437500  0.21046000  1.0
  Co  Co8  1  0.34437500  0.82490100  0.21046000  1.0
  Co  Co9  1  0.17272800  0.17272800  0.71205100  1.0
  Te  Te10  1  0.66474000  0.66474000  0.48245000  1.0
  Te  Te11  1  0.33086000  0.33086000  0.98512900  1.0
  O  O12  1  0.82546200  0.34272400  0.58909000  1.0
  O  O13  1  0.51881300  0.51881300  0.35170100  1.0
  O  O14  1  0.66794100  0.66794100  0.11305300  1.0
  O  O15  1  0.00304300  0.00304300  0.29208900  1.0
  O  O16  1  0.99730800  0.99730800  0.79731000  1.0
  O  O17  1  0.34272400  0.82546200  0.58909000  1.0
  O  O18  1  0.96327900  0.52465000  0.35346200  1.0
  O  O19  1  0.52465000  0.96327900  0.35346200  1.0
  O  O20  1  0.16887400  0.16887400  0.09005800  1.0
  O  O21  1  0.82676400  0.82676400  0.59299500  1.0
  O  O22  1  0.48746100  0.03726600  0.85531200  1.0
  O  O23  1  0.03726600  0.48746100  0.85531200  1.0
  O  O24  1  0.34057800  0.34057800  0.60924400  1.0
  O  O25  1  0.65414500  0.16893700  0.09156500  1.0
  O  O26  1  0.48028600  0.48028600  0.85213800  1.0
  O  O27  1  0.16893700  0.65414500  0.09156500  1.0

Get direct link