Li6Ti15Co3O32

High-Entropy Materials HEA

MP-ID: mp-772994 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Li6Ti15Co3O32

MP-ID

mp-772994

Elements

Sites

Density

3.9586

g/cm³

Volume

607.58

Å³

Cell a

8.4697

Cell b

8.4697

Cell c

8.4697

α Angle

89.87

β Angle

89.87

γ Angle

89.87

Space Group

R3m

Point Group

Crystal System

Trigonal

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
10.44	8.4697	4.5	(1,0,0)
14.78	5.9956	7.8	(1,1,0)
14.81	5.9824	14.8	(1,0,-1)
18.10	4.9008	47.4	(1,1,1)
18.15	4.8864	77.3	(1,1,-1)
20.98	4.2348	25.7	(2,0,0)
23.47	3.7911	8.1	(2,0,1)
23.47	3.7911	4.1	(2,1,0)
23.51	3.7844	2.1	(2,0,-1)
25.78	3.4565	2.1	(1,-1,2)
25.78	3.4565	4.3	(2,1,-1)
25.79	3.4539	4.9	(2,-1,-1)
29.80	2.9978	13.8	(2,0,2)
29.80	2.9978	6.9	(2,2,0)
29.87	2.9912	9.6	(2,0,-2)
31.63	2.8288	3.4	(2,2,1)
31.69	2.8232	3.9	(3,0,0)
33.48	2.6766	1.4	(3,0,-1)
35.09	2.5573	42.2	(3,1,1)
35.15	2.5532	87.1	(3,1,-1)
35.18	2.5512	58.2	(3,-1,-1)
36.67	2.4504	3.8	(2,2,2)
36.79	2.4432	11.5	(2,2,-2)
38.28	2.3515	1.5	(3,2,0)

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Energy Properties

Formation Energy/atom

-3.04923

eV/atom

Energy/atom

-8.57817

eV/atom

Energy above Hull

0.0931

eV/atom

Uncorrected Energy

-8.0979

eV/atom

Volume/atom

10.85

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9996

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.008230

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

1.0687

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8854

J/mol·K

Ω Parameter

0.0497

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.118%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0064

smaller = more stable mixing

VEC

3.946

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-124.072

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7709

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabziiz aaaedrgi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772994

Reference Citation

The crystal structure and related material properties of Li6Ti15Co3O32 were obtained from the Materials Project database (MP-ID: mp-772994, 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_Li6Ti15Co3O32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.46971958
_cell_length_b   8.46971958
_cell_length_c   8.46972019
_cell_angle_alpha   89.87351124
_cell_angle_beta   89.87351124
_cell_angle_gamma   89.87351676
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Ti15Co3O32
_chemical_formula_sum   'Li6 Ti15 Co3 O32'
_cell_volume   607.58068043
_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  0.25119000  0.25119000  0.25119000  1.0
  Li  Li1  1  0.24826300  0.74898500  0.74898500  1.0
  Li  Li2  1  0.99879500  0.99879500  0.99879500  1.0
  Li  Li3  1  0.74898500  0.74898500  0.24826300  1.0
  Li  Li4  1  0.74898500  0.24826300  0.74898500  1.0
  Li  Li5  1  0.62461100  0.62461100  0.62461100  1.0
  Ti  Ti6  1  0.38241800  0.62564800  0.38241800  1.0
  Ti  Ti7  1  0.38241800  0.38241800  0.62564800  1.0
  Ti  Ti8  1  0.37408200  0.87716600  0.12233100  1.0
  Ti  Ti9  1  0.37408200  0.12233100  0.87716600  1.0
  Ti  Ti10  1  0.12204000  0.62629800  0.12204000  1.0
  Ti  Ti11  1  0.12233100  0.37408200  0.87716600  1.0
  Ti  Ti12  1  0.12233100  0.87716600  0.37408200  1.0
  Ti  Ti13  1  0.12204000  0.12204000  0.62629800  1.0
  Ti  Ti14  1  0.87716600  0.37408200  0.12233100  1.0
  Ti  Ti15  1  0.87190400  0.62503900  0.87190400  1.0
  Ti  Ti16  1  0.87716600  0.12233100  0.37408200  1.0
  Ti  Ti17  1  0.87190400  0.87190400  0.62503900  1.0
  Ti  Ti18  1  0.62564800  0.38241800  0.38241800  1.0
  Ti  Ti19  1  0.62629800  0.12204000  0.12204000  1.0
  Ti  Ti20  1  0.62503900  0.87190400  0.87190400  1.0
  Co  Co21  1  0.50110900  0.00031300  0.50110900  1.0
  Co  Co22  1  0.00031300  0.50110900  0.50110900  1.0
  Co  Co23  1  0.50110900  0.50110900  0.00031300  1.0
  O  O24  1  0.38627400  0.88641500  0.88641500  1.0
  O  O25  1  0.38749100  0.38749100  0.38749100  1.0
  O  O26  1  0.38641400  0.11340800  0.11340800  1.0
  O  O27  1  0.36604100  0.36604100  0.86506500  1.0
  O  O28  1  0.37371700  0.60912400  0.60912400  1.0
  O  O29  1  0.36604100  0.86506500  0.36604100  1.0
  O  O30  1  0.36173500  0.13740300  0.63571400  1.0
  O  O31  1  0.36173500  0.63571400  0.13740300  1.0
  O  O32  1  0.13785100  0.13785100  0.86264300  1.0
  O  O33  1  0.13740300  0.63571400  0.36173500  1.0
  O  O34  1  0.13740300  0.36173500  0.63571400  1.0
  O  O35  1  0.11340800  0.11340800  0.38641400  1.0
  O  O36  1  0.13785100  0.86264300  0.13785100  1.0
  O  O37  1  0.11201700  0.61305600  0.88862500  1.0
  O  O38  1  0.11201700  0.88862500  0.61305600  1.0
  O  O39  1  0.11340800  0.38641400  0.11340800  1.0
  O  O40  1  0.88862500  0.11201700  0.61305600  1.0
  O  O41  1  0.88862500  0.61305600  0.11201700  1.0
  O  O42  1  0.88641500  0.88641500  0.38627400  1.0
  O  O43  1  0.87571300  0.63921000  0.63921000  1.0
  O  O44  1  0.88641500  0.38627400  0.88641500  1.0
  O  O45  1  0.86264300  0.13785100  0.13785100  1.0
  O  O46  1  0.86226100  0.86226100  0.86226100  1.0
  O  O47  1  0.86506500  0.36604100  0.36604100  1.0
  O  O48  1  0.63921000  0.87571300  0.63921000  1.0
  O  O49  1  0.63571400  0.36173500  0.13740300  1.0
  O  O50  1  0.63921000  0.63921000  0.87571300  1.0
  O  O51  1  0.61305600  0.88862500  0.11201700  1.0
  O  O52  1  0.63571400  0.13740300  0.36173500  1.0
  O  O53  1  0.60912400  0.37371700  0.60912400  1.0
  O  O54  1  0.61305600  0.11201700  0.88862500  1.0
  O  O55  1  0.60912400  0.60912400  0.37371700  1.0

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