Li4Mn3Co3(TeO8)2

High-Entropy Materials HEA

MP-ID: mp-769585 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Mn3Co3(TeO8)2

MP-ID

mp-769585

Elements

Sites

Density

4.7919

g/cm³

Volume

305.14

Å³

Cell a

5.9601

Cell b

5.9943

Cell c

9.8341

α Angle

89.32

β Angle

89.37

γ Angle

60.29

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
17.03	5.2064	12.1	(0,1,0)
17.13	5.1768	13.7	(1,0,0)
17.16	5.1682	8.9	(1,1,0)
18.04	4.9166	32.3	(0,0,2)
19.23	4.6155	96.6	(0,1,1)
19.30	4.6000	97.2	(1,1,1)
19.33	4.5919	87.1	(1,0,1)
19.35	4.5871	95.5	(0,1,-1)
19.42	4.5697	93.5	(1,0,-1)
19.51	4.5500	100.0	(1,1,-1)
24.81	3.5880	32.3	(0,1,2)
24.83	3.5860	26.0	(1,1,2)
24.90	3.5755	28.1	(1,0,2)
25.00	3.5614	30.8	(0,1,-2)
25.05	3.5546	32.5	(1,0,-2)
25.17	3.5388	31.3	(1,1,-2)
29.76	3.0019	13.2	(1,-1,0)
29.81	2.9968	13.1	(1,2,0)
29.99	2.9799	12.9	(2,1,0)
32.14	2.7848	38.9	(1,1,3)
32.16	2.7832	35.5	(0,1,3)
32.24	2.7767	39.0	(1,0,3)
32.38	2.7645	31.3	(0,1,-3)
32.41	2.7620	32.7	(1,0,-3)

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Energy Properties

Formation Energy/atom

-1.82277

eV/atom

Energy/atom

-6.89334

eV/atom

Energy above Hull

0.0078

eV/atom

Uncorrected Energy

-6.1466

eV/atom

Volume/atom

10.90

Å³

c/a Ratio

1.6500

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.072100

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

1.0368

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.796%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9844

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.071

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfqa aaadafog

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-769585

Reference Citation

The crystal structure and related material properties of Li4Mn3Co3(TeO8)2 were obtained from the Materials Project database (MP-ID: mp-769585, 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_Li4Mn3Co3(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96011800
_cell_length_b   5.99430877
_cell_length_c   9.83414186
_cell_angle_alpha   89.31558032
_cell_angle_beta   89.36888048
_cell_angle_gamma   60.29428042
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3Co3(TeO8)2
_chemical_formula_sum   'Li4 Mn3 Co3 Te2 O16'
_cell_volume   305.14258875
_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  0.33134600  0.33009600  0.08685100  1.0
  Li  Li1  1  0.99602300  0.99503800  0.01525800  1.0
  Li  Li2  1  0.99674100  0.99769700  0.51691400  1.0
  Li  Li3  1  0.66960000  0.66690400  0.58844100  1.0
  Mn  Mn4  1  0.16883000  0.17047800  0.79141400  1.0
  Mn  Mn5  1  0.33955300  0.83082200  0.28924400  1.0
  Mn  Mn6  1  0.83033300  0.33957700  0.28918900  1.0
  Co  Co7  1  0.17299900  0.65851800  0.78642900  1.0
  Co  Co8  1  0.65403700  0.17348200  0.78163800  1.0
  Co  Co9  1  0.82846900  0.82916100  0.28372900  1.0
  Te  Te10  1  0.33512200  0.33815700  0.51691800  1.0
  Te  Te11  1  0.66373500  0.66708800  0.01636000  1.0
  O  O12  1  0.17455600  0.66253200  0.41174700  1.0
  O  O13  1  0.48790600  0.47743500  0.64815600  1.0
  O  O14  1  0.34399900  0.31771500  0.88454700  1.0
  O  O15  1  0.99102400  0.01462800  0.70699900  1.0
  O  O16  1  0.00858500  0.00883700  0.20592300  1.0
  O  O17  1  0.66123800  0.17449200  0.41135400  1.0
  O  O18  1  0.03841300  0.48193500  0.64473000  1.0
  O  O19  1  0.48653300  0.03758300  0.64679400  1.0
  O  O20  1  0.82749200  0.83032400  0.91408100  1.0
  O  O21  1  0.17659600  0.17520700  0.41369200  1.0
  O  O22  1  0.51391100  0.96058400  0.14751800  1.0
  O  O23  1  0.96023500  0.51451500  0.14614200  1.0
  O  O24  1  0.65762500  0.65757300  0.38470800  1.0
  O  O25  1  0.34179900  0.83186800  0.91090700  1.0
  O  O26  1  0.51414800  0.51483100  0.14181000  1.0
  O  O27  1  0.82885100  0.34322500  0.91066300  1.0

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