Li4Cr3Co3(TeO8)2

High-Entropy Materials HEA

MP-ID: mp-775136 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Cr3Co3(TeO8)2

MP-ID

mp-775136

Elements

Sites

Density

4.8836

g/cm³

Volume

296.42

Å³

Cell a

5.9475

Cell b

5.9475

Cell c

9.6833

α Angle

89.61

β Angle

89.61

γ Angle

59.93

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
17.21	5.1524	8.7	(1,1,-2,0)
17.23	5.1470	9.6	(1,0,-1,0)
18.32	4.8415	16.5	(0,0,0,2)
19.45	4.5635	40.0	(1,1,-2,1)
19.50	4.5523	94.4	(1,0,-1,1)
19.56	4.5374	100.0	(1,0,-1,-1)
19.58	4.5337	45.3	(1,1,-2,-1)
25.14	3.5422	16.0	(1,1,-2,2)
25.20	3.5335	27.1	(1,0,-1,2)
25.30	3.5196	26.6	(1,0,-1,-2)
25.34	3.5145	14.7	(1,1,-2,-2)
30.05	2.9737	13.5	(2,1,-3,0)
30.08	2.9706	6.9	(1,-1,0,0)
32.62	2.7450	18.5	(1,1,-2,3)
32.69	2.7393	32.6	(1,0,-1,3)
32.81	2.7296	34.4	(1,0,-1,-3)
32.86	2.7256	14.7	(1,1,-2,-3)
34.83	2.5762	8.2	(2,2,-4,0)
34.86	2.5735	22.3	(2,0,-2,0)
35.31	2.5416	44.3	(2,1,-3,2)
35.45	2.5320	45.5	(1,-1,0,2)
35.54	2.5262	42.5	(2,1,-3,-2)
36.00	2.4945	14.5	(2,2,-4,1)
36.08	2.4896	23.9	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-1.90125

eV/atom

Energy/atom

-7.02443

eV/atom

Energy above Hull

0.0348

eV/atom

Uncorrected Energy

-6.2422

eV/atom

Volume/atom

10.59

Å³

c/a Ratio

1.6281

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.050600

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

1.2871

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.850%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9721

smaller = more stable mixing

VEC

4.321

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.663

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjan aaadytes

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775136

Reference Citation

The crystal structure and related material properties of Li4Cr3Co3(TeO8)2 were obtained from the Materials Project database (MP-ID: mp-775136, 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_Li4Cr3Co3(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94751863
_cell_length_b   5.94751863
_cell_length_c   9.68325336
_cell_angle_alpha   89.60904056
_cell_angle_beta   89.60904056
_cell_angle_gamma   59.92956908
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3Co3(TeO8)2
_chemical_formula_sum   'Li4 Cr3 Co3 Te2 O16'
_cell_volume   296.41584661
_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  0.66707000  0.66707000  0.08929100  1.0
  Li  Li1  1  0.99454600  0.99454600  0.01694100  1.0
  Li  Li2  1  0.99769100  0.99769100  0.50722700  1.0
  Li  Li3  1  0.33705400  0.33705400  0.59032700  1.0
  Cr  Cr4  1  0.33874900  0.82968400  0.78689400  1.0
  Cr  Cr5  1  0.82968400  0.33874900  0.78689400  1.0
  Cr  Cr6  1  0.17339500  0.17339500  0.28689500  1.0
  Co  Co7  1  0.82743700  0.82743700  0.78567900  1.0
  Co  Co8  1  0.17423000  0.65712300  0.28638100  1.0
  Co  Co9  1  0.65712300  0.17423000  0.28638100  1.0
  Te  Te10  1  0.67257900  0.67257900  0.51484800  1.0
  Te  Te11  1  0.33140100  0.33140100  0.01500100  1.0
  O  O12  1  0.34505300  0.83925900  0.41538600  1.0
  O  O13  1  0.52210400  0.52210400  0.65556800  1.0
  O  O14  1  0.66831100  0.66831100  0.88703200  1.0
  O  O15  1  0.99578000  0.99578000  0.69616400  1.0
  O  O16  1  0.00297100  0.00297100  0.20077700  1.0
  O  O17  1  0.83925900  0.34505300  0.41538600  1.0
  O  O18  1  0.52741500  0.96201100  0.66251000  1.0
  O  O19  1  0.96201100  0.52741500  0.66251000  1.0
  O  O20  1  0.16464700  0.16464700  0.90462000  1.0
  O  O21  1  0.83187300  0.83187300  0.41598700  1.0
  O  O22  1  0.03393500  0.47170800  0.14544800  1.0
  O  O23  1  0.47170800  0.03393500  0.14544800  1.0
  O  O24  1  0.33323600  0.33323600  0.39207200  1.0
  O  O25  1  0.15666000  0.66642400  0.90281500  1.0
  O  O26  1  0.48071700  0.48071700  0.13487400  1.0
  O  O27  1  0.66642400  0.15666000  0.90281500  1.0

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