Li4Ti3Fe3(CoO8)2

High-Entropy Materials HEA

MP-ID: mp-768930 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Ti3Fe3(CoO8)2

MP-ID

mp-768930

Elements

Sites

Density

4.2830

g/cm³

Volume

276.34

Å³

Cell a

5.8122

Cell b

5.8354

Cell c

9.4107

α Angle

89.19

β Angle

90.61

γ Angle

120.02

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
9.40	9.4097	2.1	(0,0,1)
17.55	5.0525	1.7	(0,1,0)
17.62	5.0326	2.2	(1,0,0)
18.86	4.7049	100.0	(0,0,2)
19.85	4.4718	38.5	(1,-1,-1)
19.86	4.4703	43.7	(0,1,1)
19.97	4.4454	33.8	(1,0,-1)
20.03	4.4327	32.1	(0,1,-1)
20.04	4.4302	48.0	(1,0,1)
20.09	4.4191	43.4	(1,-1,1)
25.71	3.4650	15.9	(1,-1,-2)
25.74	3.4607	12.2	(0,1,2)
25.87	3.4439	15.3	(1,0,-2)
25.98	3.4298	12.1	(1,0,2)
26.01	3.4259	13.8	(0,1,-2)
26.08	3.4162	10.2	(1,-1,2)
30.64	2.9174	1.3	(1,-2,0)
30.71	2.9111	1.2	(1,1,0)
30.77	2.9059	1.2	(2,-1,0)
33.43	2.6807	10.9	(1,-1,-3)
33.47	2.6770	11.8	(0,1,3)
33.61	2.6668	13.5	(1,0,-3)
33.73	2.6570	12.1	(1,0,3)
33.79	2.6528	12.0	(0,1,-3)

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Energy Properties

Formation Energy/atom

-2.23353

eV/atom

Energy/atom

-7.59662

eV/atom

Energy above Hull

0.1239

eV/atom

Uncorrected Energy

-6.8453

eV/atom

Volume/atom

9.87

Å³

c/a Ratio

1.6191

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.050660

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

0.1275

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.743%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9995

smaller = more stable mixing

VEC

4.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.492

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeciix

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768930

Reference Citation

The crystal structure and related material properties of Li4Ti3Fe3(CoO8)2 were obtained from the Materials Project database (MP-ID: mp-768930, 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_Li4Ti3Fe3(CoO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81221335
_cell_length_b   5.83542286
_cell_length_c   9.41070906
_cell_angle_alpha   89.19429476
_cell_angle_beta   90.60701930
_cell_angle_gamma   120.01704990
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti3Fe3(CoO8)2
_chemical_formula_sum   'Li4 Ti3 Fe3 Co2 O16'
_cell_volume   276.34117899
_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  0.33554500  0.66936500  0.89151100  1.0
  Li  Li1  1  0.98476800  0.99208600  0.98926600  1.0
  Li  Li2  1  0.98982200  0.99360300  0.49909600  1.0
  Li  Li3  1  0.66908600  0.33423200  0.39331200  1.0
  Ti  Ti4  1  0.17445400  0.83414800  0.21362400  1.0
  Ti  Ti5  1  0.17361400  0.34019400  0.21324800  1.0
  Ti  Ti6  1  0.33960500  0.16998700  0.71853500  1.0
  Fe  Fe7  1  0.66459500  0.83168000  0.21088700  1.0
  Fe  Fe8  1  0.83012500  0.65188100  0.70958000  1.0
  Fe  Fe9  1  0.83676500  0.18028500  0.70557800  1.0
  Co  Co10  1  0.33235400  0.66220700  0.48665400  1.0
  Co  Co11  1  0.67513600  0.34030600  0.98097900  1.0
  O  O12  1  0.16024900  0.82315000  0.60609700  1.0
  O  O13  1  0.04365100  0.52087000  0.34323500  1.0
  O  O14  1  0.32153300  0.66150200  0.09780800  1.0
  O  O15  1  0.00787800  0.00257600  0.31116900  1.0
  O  O16  1  0.98570200  0.99470600  0.80012200  1.0
  O  O17  1  0.17232900  0.34128000  0.60063200  1.0
  O  O18  1  0.47376700  0.95410100  0.34835900  1.0
  O  O19  1  0.47391500  0.51923200  0.34876700  1.0
  O  O20  1  0.34073600  0.17157100  0.10202400  1.0
  O  O21  1  0.66022300  0.81933200  0.60351000  1.0
  O  O22  1  0.53066500  0.48580000  0.84105300  1.0
  O  O23  1  0.52366500  0.05021800  0.84633200  1.0
  O  O24  1  0.67191700  0.33111300  0.60084500  1.0
  O  O25  1  0.83607000  0.66017300  0.10007100  1.0
  O  O26  1  0.95506500  0.48771600  0.84618100  1.0
  O  O27  1  0.83676500  0.17698400  0.09936500  1.0

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