Li4Ti4Co5O18

High-Entropy Materials HEA

MP-ID: mp-774513 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Li4Ti4Co5O18

MP-ID

mp-774513

Elements

Sites

Density

4.1475

g/cm³

Volume

642.11

Å³

Cell a

2.8872

Cell b

8.9845

Cell c

24.7538

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

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
7.14	12.3769	1.2	(0,0,2)
10.47	8.4454	58.9	(0,1,1)
12.17	7.2708	16.8	(0,1,2)
14.31	6.1884	11.6	(0,0,4)
14.58	6.0772	7.5	(0,1,3)
17.40	5.0965	100.0	(0,1,4)
19.76	4.4923	56.9	(0,2,0)
20.09	4.4201	46.7	(0,2,1)
20.48	4.3360	51.3	(0,1,5)
21.04	4.2227	1.4	(0,2,2)
22.54	3.9454	10.4	(0,2,3)
23.73	3.7492	9.3	(0,1,6)
26.80	3.3268	3.0	(0,2,5)
28.85	3.0942	13.8	(0,0,8)
29.39	3.0386	3.3	(0,2,6)
30.56	2.9256	2.7	(0,1,8)
30.72	2.9108	2.7	(0,3,2)
31.79	2.8151	7.1	(0,3,3)
33.39	2.6834	1.4	(1,1,2)
34.39	2.6078	1.7	(1,1,3)
35.02	2.5625	57.3	(0,3,5)
35.74	2.5121	9.6	(1,1,4)
36.29	2.4754	23.2	(0,0,10)
37.01	2.4288	24.1	(1,2,0)

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Energy Properties

Formation Energy/atom

-2.18386

eV/atom

Energy/atom

-7.47251

eV/atom

Energy above Hull

0.1900

eV/atom

Uncorrected Energy

-6.8094

eV/atom

Volume/atom

10.36

Å³

c/a Ratio

8.5737

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

30.0617

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.046820

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

1.1384

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4644

J/mol·K

Ω Parameter

0.0900

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.044%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9881

smaller = more stable mixing

VEC

4.419

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-65.822

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabyofz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774513

Reference Citation

The crystal structure and related material properties of Li4Ti4Co5O18 were obtained from the Materials Project database (MP-ID: mp-774513, 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_Li4Ti4Co5O18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88716900
_cell_length_b   8.98451500
_cell_length_c   24.75377000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti4Co5O18
_chemical_formula_sum   'Li8 Ti8 Co10 O36'
_cell_volume   642.10816950
_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  0.00000000  0.19007800  0.99060400  1.0
  Li  Li1  1  0.00000000  0.20118300  0.19704600  1.0
  Li  Li2  1  0.00000000  0.29881700  0.69704600  1.0
  Li  Li3  1  0.00000000  0.30992200  0.49060400  1.0
  Li  Li4  1  0.00000000  0.69007800  0.50939600  1.0
  Li  Li5  1  0.00000000  0.70118300  0.30295400  1.0
  Li  Li6  1  0.00000000  0.79881700  0.80295400  1.0
  Li  Li7  1  0.00000000  0.80992200  0.00939600  1.0
  Ti  Ti8  1  0.00000000  0.01446400  0.10255500  1.0
  Ti  Ti9  1  0.50000000  0.15523800  0.80684200  1.0
  Ti  Ti10  1  0.50000000  0.34476200  0.30684200  1.0
  Ti  Ti11  1  0.00000000  0.48553600  0.60255500  1.0
  Ti  Ti12  1  0.00000000  0.51446400  0.39744500  1.0
  Ti  Ti13  1  0.50000000  0.65523800  0.69315800  1.0
  Ti  Ti14  1  0.50000000  0.84476200  0.19315800  1.0
  Ti  Ti15  1  0.00000000  0.98553600  0.89744500  1.0
  Co  Co16  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co17  1  0.00000000  0.00555200  0.31420700  1.0
  Co  Co18  1  0.50000000  0.13814500  0.58395900  1.0
  Co  Co19  1  0.50000000  0.36185500  0.08395900  1.0
  Co  Co20  1  0.00000000  0.49444800  0.81420700  1.0
  Co  Co21  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co22  1  0.00000000  0.50555200  0.18579300  1.0
  Co  Co23  1  0.50000000  0.63814500  0.91604100  1.0
  Co  Co24  1  0.50000000  0.86185500  0.41604100  1.0
  Co  Co25  1  0.00000000  0.99444800  0.68579300  1.0
  O  O26  1  0.00000000  0.99462600  0.42482600  1.0
  O  O27  1  0.00000000  0.00537400  0.57517400  1.0
  O  O28  1  0.50000000  0.04653800  0.94363400  1.0
  O  O29  1  0.50000000  0.05388400  0.16164900  1.0
  O  O30  1  0.50000000  0.11608600  0.66001600  1.0
  O  O31  1  0.00000000  0.12175700  0.75543800  1.0
  O  O32  1  0.50000000  0.14248200  0.50672500  1.0
  O  O33  1  0.50000000  0.12777100  0.29156000  1.0
  O  O34  1  0.00000000  0.18332500  0.85874100  1.0
  O  O35  1  0.00000000  0.21855600  0.08403100  1.0
  O  O36  1  0.00000000  0.28144400  0.58403100  1.0
  O  O37  1  0.00000000  0.31667500  0.35874100  1.0
  O  O38  1  0.50000000  0.37222900  0.79156000  1.0
  O  O39  1  0.50000000  0.35751800  0.00672500  1.0
  O  O40  1  0.00000000  0.37824300  0.25543800  1.0
  O  O41  1  0.50000000  0.38391400  0.16001600  1.0
  O  O42  1  0.50000000  0.44611600  0.66164900  1.0
  O  O43  1  0.50000000  0.45346200  0.44363400  1.0
  O  O44  1  0.00000000  0.49462600  0.07517400  1.0
  O  O45  1  0.00000000  0.50537400  0.92482600  1.0
  O  O46  1  0.50000000  0.54653800  0.55636600  1.0
  O  O47  1  0.50000000  0.55388400  0.33835100  1.0
  O  O48  1  0.50000000  0.61608600  0.83998400  1.0
  O  O49  1  0.00000000  0.62175700  0.74456200  1.0
  O  O50  1  0.50000000  0.64248200  0.99327500  1.0
  O  O51  1  0.50000000  0.62777100  0.20844000  1.0
  O  O52  1  0.00000000  0.68332500  0.64125900  1.0
  O  O53  1  0.00000000  0.71855600  0.41596900  1.0
  O  O54  1  0.00000000  0.78144400  0.91596900  1.0
  O  O55  1  0.00000000  0.81667500  0.14125900  1.0
  O  O56  1  0.50000000  0.87222900  0.70844000  1.0
  O  O57  1  0.50000000  0.85751800  0.49327500  1.0
  O  O58  1  0.00000000  0.87824300  0.24456200  1.0
  O  O59  1  0.50000000  0.88391400  0.33998400  1.0
  O  O60  1  0.50000000  0.94611600  0.83835100  1.0
  O  O61  1  0.50000000  0.95346200  0.05636600  1.0

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