Li4Ti3Fe3(CoO8)2

High-Entropy Materials HEA

MP-ID: mp-770327 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Ti3Fe3(CoO8)2

MP-ID

mp-770327

Elements

Sites

Density

4.0252

g/cm³

Volume

294.04

Å³

Cell a

5.9327

Cell b

5.9327

Cell c

9.6202

α Angle

89.30

β Angle

89.30

γ Angle

60.28

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
9.19	9.6193	1.0	(0,0,0,1)
17.29	5.1300	2.1	(1,1,-2,0)
18.45	4.8096	100.0	(0,0,0,2)
19.49	4.5553	70.0	(1,0,-1,1)
19.50	4.5532	32.3	(1,1,-2,1)
19.60	4.5285	69.8	(1,0,-1,-1)
19.73	4.5003	32.0	(1,1,-2,-1)
25.20	3.5336	11.4	(1,1,-2,2)
25.24	3.5283	19.1	(1,0,-1,2)
25.42	3.5035	22.3	(1,0,-1,-2)
25.57	3.4843	13.5	(1,1,-2,-2)
30.00	2.9790	1.1	(1,-1,0,0)
30.13	2.9661	2.2	(2,1,-3,0)
31.44	2.8457	1.2	(1,-1,0,1)
32.73	2.7364	12.2	(1,1,-2,3)
32.79	2.7310	26.0	(1,0,-1,3)
33.01	2.7137	22.6	(1,0,-1,-3)
33.16	2.7020	11.9	(1,1,-2,-3)
34.83	2.5762	20.3	(2,0,-2,0)
34.98	2.5650	7.4	(2,2,-4,0)
35.36	2.5385	38.5	(2,1,-3,2)
35.44	2.5326	37.9	(1,-1,0,2)
35.76	2.5110	35.6	(2,1,-3,-2)
36.03	2.4929	32.6	(2,0,-2,1)

Get direct link

Energy Properties

Formation Energy/atom

-2.23222

eV/atom

Energy/atom

-7.59530

eV/atom

Energy above Hull

0.1252

eV/atom

Uncorrected Energy

-6.8440

eV/atom

Volume/atom

10.50

Å³

c/a Ratio

1.6216

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9993

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047610

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 (2)

aaabzgbo aaadzbgj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770327

Reference Citation

The crystal structure and related material properties of Li4Ti3Fe3(CoO8)2 were obtained from the Materials Project database (MP-ID: mp-770327, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li4Ti3Fe3(CoO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93265866
_cell_length_b   5.93265866
_cell_length_c   9.62021177
_cell_angle_alpha   89.30265586
_cell_angle_beta   89.30265586
_cell_angle_gamma   60.28344949
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti3Fe3(CoO8)2
_chemical_formula_sum   'Li4 Ti3 Fe3 Co2 O16'
_cell_volume   294.03859840
_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  0.66468200  0.66468200  0.89212300  1.0
  Li  Li1  1  0.99907500  0.99907500  0.99358900  1.0
  Li  Li2  1  0.00214100  0.00214100  0.49696800  1.0
  Li  Li3  1  0.33099600  0.33099600  0.39610800  1.0
  Ti  Ti4  1  0.82807700  0.33950600  0.21424200  1.0
  Ti  Ti5  1  0.33950600  0.82807700  0.21424200  1.0
  Ti  Ti6  1  0.17131300  0.17131300  0.71749200  1.0
  Fe  Fe7  1  0.83048900  0.83048900  0.21617500  1.0
  Fe  Fe8  1  0.65977900  0.17023400  0.71151500  1.0
  Fe  Fe9  1  0.17023400  0.65977900  0.71151500  1.0
  Co  Co10  1  0.67566400  0.67566400  0.49159800  1.0
  Co  Co11  1  0.33710500  0.33710500  0.98828200  1.0
  O  O12  1  0.83373500  0.33213000  0.60061700  1.0
  O  O13  1  0.51829900  0.51829900  0.33289000  1.0
  O  O14  1  0.66408600  0.66408600  0.10394600  1.0
  O  O15  1  0.00335100  0.00335100  0.31203800  1.0
  O  O16  1  0.99991900  0.99991900  0.80651500  1.0
  O  O17  1  0.33213000  0.83373500  0.60061700  1.0
  O  O18  1  0.95560800  0.51450600  0.34117700  1.0
  O  O19  1  0.51450600  0.95560800  0.34117700  1.0
  O  O20  1  0.16918000  0.16918000  0.10372400  1.0
  O  O21  1  0.83375100  0.83375100  0.59392900  1.0
  O  O22  1  0.47551600  0.03592300  0.83679300  1.0
  O  O23  1  0.03592300  0.47551600  0.83679300  1.0
  O  O24  1  0.32885500  0.32885500  0.60142600  1.0
  O  O25  1  0.67628200  0.17107200  0.10447400  1.0
  O  O26  1  0.47597200  0.47597200  0.84370500  1.0
  O  O27  1  0.17107200  0.67628200  0.10447400  1.0

Get direct link