Li4Ti3(CoO3)6

High-Entropy Materials HEA

MP-ID: mp-769541 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Li4Ti3(CoO3)6

MP-ID

mp-769541

Elements

Sites

Density

4.3176

g/cm³

Volume

625.31

Å³

Cell a

8.8214

Cell b

24.6426

Cell c

2.8766

α Angle

90.00

β Angle

90.00

γ Angle

90.04

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
7.17	12.3213	22.7	(0,2,0)
10.03	8.8214	3.4	(1,0,0)
10.65	8.3072	45.2	(1,-1,0)
10.65	8.3034	43.9	(1,1,0)
12.34	7.1751	6.8	(1,-2,0)
12.34	7.1702	7.3	(1,2,0)
14.38	6.1607	12.0	(0,4,0)
14.73	6.0137	11.1	(1,-3,0)
14.74	6.0094	10.9	(1,3,0)
17.55	5.0526	93.6	(1,-4,0)
17.57	5.0491	92.0	(1,4,0)
20.13	4.4107	100.0	(2,0,0)
20.45	4.3423	33.2	(2,-1,0)
20.46	4.3412	32.2	(2,1,0)
20.64	4.3039	30.0	(1,-5,0)
20.65	4.3012	30.3	(1,5,0)
21.40	4.1517	1.4	(2,2,0)
22.88	3.8871	9.3	(2,-3,0)
22.89	3.8848	8.5	(2,3,0)
23.89	3.7244	12.5	(1,-6,0)
23.91	3.7223	13.2	(1,6,0)
27.12	3.2879	1.9	(2,-5,0)
27.14	3.2855	1.9	(2,5,0)
28.99	3.0803	16.3	(0,8,0)

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Energy Properties

Formation Energy/atom

-2.03039

eV/atom

Energy/atom

-7.29445

eV/atom

Energy above Hull

0.1189

eV/atom

Uncorrected Energy

-6.5785

eV/atom

Volume/atom

10.09

Å³

c/a Ratio

0.3261

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0286

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.012840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.581

Element Family

Metalloid-Nonmetal

Solute Fraction

0.419

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1237

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3426

J/mol·K

Ω Parameter

0.1123

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.554%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9778

smaller = more stable mixing

VEC

4.581

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.615

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8106

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabrujt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-769541

Reference Citation

The crystal structure and related material properties of Li4Ti3(CoO3)6 were obtained from the Materials Project database (MP-ID: mp-769541, 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…

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Raw CIF Data

# generated using pymatgen
data_Li4Ti3(CoO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82142188
_cell_length_b   24.64260320
_cell_length_c   2.87656033
_cell_angle_alpha   90.00000025
_cell_angle_beta   90.00000302
_cell_angle_gamma   90.04175185
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti3(CoO3)6
_chemical_formula_sum   'Li8 Ti6 Co12 O36'
_cell_volume   625.31456993
_cell_formula_units_Z   2
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  0.18700181  0.99326678  0.00000004  1.0
  Li  Li1  1  0.19088237  0.20886878  0.00000011  1.0
  Li  Li2  1  0.30884111  0.70837590  -0.00000001  1.0
  Li  Li3  1  0.31600615  0.49345126  0.99999984  1.0
  Li  Li4  1  0.67820558  0.50307386  0.00000033  1.0
  Li  Li5  1  0.68902831  0.29599427  0.00000022  1.0
  Li  Li6  1  0.81179374  0.79579076  0.00000012  1.0
  Li  Li7  1  0.81868550  0.00233995  0.00000015  1.0
  Ti  Ti8  1  0.01414428  0.10367423  0.00000012  1.0
  Ti  Ti9  1  0.48307250  0.60322443  0.00000035  1.0
  Ti  Ti10  1  0.51093897  0.39490729  0.00000070  1.0
  Ti  Ti11  1  0.65076230  0.69503277  0.50000026  1.0
  Ti  Ti12  1  0.84933807  0.19554976  0.50000032  1.0
  Ti  Ti13  1  0.99808217  0.89301900  0.99999959  1.0
  Co  Co14  1  0.99647838  0.50088367  0.99999963  1.0
  Co  Co15  1  0.03060342  0.31241208  -0.00000008  1.0
  Co  Co16  1  0.12964039  0.58592433  0.49999957  1.0
  Co  Co17  1  0.14688680  0.80509995  0.49999950  1.0
  Co  Co18  1  0.35199912  0.30514251  0.50000105  1.0
  Co  Co19  1  0.36971749  0.08614870  0.50000038  1.0
  Co  Co20  1  0.46908416  0.81189467  0.99999963  1.0
  Co  Co21  1  0.50285775  0.00080094  0.00000028  1.0
  Co  Co22  1  0.51112268  0.19062299  0.00000024  1.0
  Co  Co23  1  0.63329506  0.91436653  0.50000015  1.0
  Co  Co24  1  0.86849274  0.41457949  0.50000001  1.0
  Co  Co25  1  0.99028847  0.69142742  0.99999964  1.0
  O  O26  1  0.00388604  0.42598071  -0.00000003  1.0
  O  O27  1  0.99290535  0.57574572  0.99999947  1.0
  O  O28  1  0.04517965  0.94162119  0.49999990  1.0
  O  O29  1  0.05765599  0.16155090  0.50000024  1.0
  O  O30  1  0.10321293  0.66180742  0.49999959  1.0
  O  O31  1  0.11305618  0.75799014  0.99999949  1.0
  O  O32  1  0.14014285  0.50763241  0.49999943  1.0
  O  O33  1  0.14991090  0.28180976  0.49999974  1.0
  O  O34  1  0.18781050  0.85476495  0.99999953  1.0
  O  O35  1  0.22711655  0.08662864  0.00000035  1.0
  O  O36  1  0.27494501  0.58615507  0.99999958  1.0
  O  O37  1  0.31190922  0.35357715  0.00000137  1.0
  O  O38  1  0.35131764  0.78193206  0.49999949  1.0
  O  O39  1  0.35840746  0.00913570  0.50000032  1.0
  O  O40  1  0.38757805  0.25797495  -0.00000177  1.0
  O  O41  1  0.39566406  0.16070814  0.50000032  1.0
  O  O42  1  0.44300159  0.66160022  0.49999997  1.0
  O  O43  1  0.45225781  0.44139769  0.50000062  1.0
  O  O44  1  0.50558877  0.07770050  0.00000048  1.0
  O  O45  1  0.49757006  0.92454799  -0.00000003  1.0
  O  O46  1  0.53910420  0.55592639  0.50000003  1.0
  O  O47  1  0.55109714  0.33621148  0.49999970  1.0
  O  O48  1  0.58544025  0.84143813  0.49999987  1.0
  O  O49  1  0.60997898  0.74619714  0.00000006  1.0
  O  O50  1  0.64837881  0.99115670  0.50000020  1.0
  O  O51  1  0.63769244  0.21651136  0.50000007  1.0
  O  O52  1  0.68391262  0.64300642  0.99999976  1.0
  O  O53  1  0.71989040  0.41100048  0.00000006  1.0
  O  O54  1  0.77559997  0.91122706  0.00000025  1.0
  O  O55  1  0.81659700  0.14253676  0.00000006  1.0
  O  O56  1  0.86307249  0.71660600  0.49999965  1.0
  O  O57  1  0.85217585  0.49277260  0.49999979  1.0
  O  O58  1  0.89035204  0.24554934  0.00000016  1.0
  O  O59  1  0.91343269  0.34051507  0.50000019  1.0
  O  O60  1  0.94481671  0.83687495  0.49999975  1.0
  O  O61  1  0.96209249  0.05633850  0.50000019  1.0

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