Li2TiFe3O8

High-Entropy Materials HEA

MP-ID: mp-771820 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Li2TiFe3O8

MP-ID

mp-771820

Elements

Sites

Density

4.0576

g/cm³

Volume

292.42

Å³

Cell a

5.9351

Cell b

5.9351

Cell c

9.5857

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
18.51	4.7929	78.7	(0,0,0,2)
19.60	4.5298	100.0	(1,0,-1,1)
25.41	3.5054	29.2	(1,0,-1,2)
33.01	2.7136	38.8	(1,0,-1,3)
34.91	2.5700	15.3	(2,0,-2,0)
35.58	2.5231	48.9	(2,-1,-1,2)
36.19	2.4823	64.0	(2,0,-2,1)
37.53	2.3964	6.0	(0,0,0,4)
39.80	2.2649	46.9	(2,0,-2,2)
45.28	2.0026	70.7	(2,0,-2,3)
47.77	1.9040	5.2	(3,-1,-2,1)
48.85	1.8644	3.2	(2,-1,-1,4)
50.70	1.8004	13.2	(3,-1,-2,2)
52.19	1.7527	21.9	(2,0,-2,4)
55.34	1.6600	20.4	(3,-1,-2,3)
57.09	1.6133	11.7	(3,0,-3,2)
57.70	1.5976	3.4	(0,0,0,6)
60.22	1.5367	49.8	(2,0,-2,5)
61.40	1.5100	1.1	(3,0,-3,3)
61.44	1.5091	1.5	(3,-1,-2,4)
62.61	1.4838	44.5	(4,-2,-2,0)
65.90	1.4174	12.1	(4,-2,-2,2)
66.29	1.4101	5.1	(4,-1,-3,1)
66.46	1.4067	6.8	(2,-1,-1,6)

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Energy Properties

Formation Energy/atom

-2.13825

eV/atom

Energy/atom

-7.61733

eV/atom

Energy above Hull

0.0551

eV/atom

Uncorrected Energy

-6.7413

eV/atom

Volume/atom

10.44

Å³

c/a Ratio

1.6151

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0079

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.095780

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

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

0.1803

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.256%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9927

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.061

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhxc aaadalru

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771820

Reference Citation

The crystal structure and related material properties of Li2TiFe3O8 were obtained from the Materials Project database (MP-ID: mp-771820, 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_Li2TiFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93510997
_cell_length_b   5.93510997
_cell_length_c   9.58573600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999967
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiFe3O8
_chemical_formula_sum   'Li4 Ti2 Fe6 O16'
_cell_volume   292.42442035
_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  0.33333300  0.66666700  0.89564500  1.0
  Li  Li1  1  0.00000000  0.00000000  0.99463100  1.0
  Li  Li2  1  0.00000000  0.00000000  0.49463100  1.0
  Li  Li3  1  0.66666700  0.33333300  0.39564500  1.0
  Ti  Ti4  1  0.33333300  0.66666700  0.49480000  1.0
  Ti  Ti5  1  0.66666700  0.33333300  0.99480000  1.0
  Fe  Fe6  1  0.17088400  0.82911600  0.21515800  1.0
  Fe  Fe7  1  0.17088400  0.34176800  0.21515800  1.0
  Fe  Fe8  1  0.65823200  0.82911600  0.21515800  1.0
  Fe  Fe9  1  0.34176800  0.17088400  0.71515800  1.0
  Fe  Fe10  1  0.82911600  0.65823200  0.71515800  1.0
  Fe  Fe11  1  0.82911600  0.17088400  0.71515800  1.0
  O  O12  1  0.16848700  0.83151300  0.59500700  1.0
  O  O13  1  0.03851400  0.51925700  0.34294100  1.0
  O  O14  1  0.33333300  0.66666700  0.10433900  1.0
  O  O15  1  0.00000000  0.00000000  0.30630300  1.0
  O  O16  1  0.00000000  0.00000000  0.80630300  1.0
  O  O17  1  0.16848700  0.33697500  0.59500700  1.0
  O  O18  1  0.48074300  0.96148600  0.34294100  1.0
  O  O19  1  0.48074300  0.51925700  0.34294100  1.0
  O  O20  1  0.33697500  0.16848700  0.09500700  1.0
  O  O21  1  0.66302500  0.83151300  0.59500700  1.0
  O  O22  1  0.51925700  0.48074300  0.84294100  1.0
  O  O23  1  0.51925700  0.03851400  0.84294100  1.0
  O  O24  1  0.66666700  0.33333300  0.60433900  1.0
  O  O25  1  0.83151300  0.66302500  0.09500700  1.0
  O  O26  1  0.96148600  0.48074300  0.84294100  1.0
  O  O27  1  0.83151300  0.16848700  0.09500700  1.0

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