Li2TiFe3O8

High-Entropy Materials HEA

MP-ID: mp-850231 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li2TiFe3O8

MP-ID

mp-850231

Elements

Sites

Density

3.9117

g/cm³

Volume

151.67

Å³

Cell a

5.9846

Cell b

5.9854

Cell c

5.9856

α Angle

60.01

β Angle

60.02

γ Angle

60.03

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.15	4.8881	78.8	(1,0,0)
18.15	4.8880	78.8	(0,1,0)
18.15	4.8880	78.8	(0,0,1)
18.16	4.8862	100.0	(1,1,1)
35.15	2.5532	18.3	(1,-1,-1)
35.15	2.5529	11.7	(0,2,1)
35.15	2.5529	11.7	(0,1,2)
35.16	2.5526	18.3	(1,-1,1)
35.16	2.5525	18.3	(1,1,-1)
35.16	2.5524	12.7	(1,2,2)
35.16	2.5524	11.7	(2,0,1)
35.16	2.5523	11.7	(1,0,2)
35.16	2.5523	11.7	(2,1,0)
35.16	2.5522	11.7	(1,2,0)
35.17	2.5518	12.7	(2,1,2)
35.17	2.5517	12.7	(2,2,1)
36.77	2.4440	8.6	(2,0,0)
36.77	2.4440	8.6	(0,2,0)
36.77	2.4440	8.6	(0,0,2)
36.79	2.4431	8.5	(2,2,2)
42.71	2.1169	64.9	(0,2,2)
42.73	2.1162	64.8	(2,0,2)
42.73	2.1161	64.8	(2,2,0)
46.77	1.9425	2.5	(2,-1,0)

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Energy Properties

Formation Energy/atom

-2.14694

eV/atom

Energy/atom

-7.62601

eV/atom

Energy above Hull

0.0464

eV/atom

Uncorrected Energy

-6.7500

eV/atom

Volume/atom

10.83

Å³

c/a Ratio

1.0002

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.092310

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)

aaabzlvg aaacwlnu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850231

Reference Citation

The crystal structure and related material properties of Li2TiFe3O8 were obtained from the Materials Project database (MP-ID: mp-850231, 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   5.98457312
_cell_length_b   5.98541737
_cell_length_c   5.98556926
_cell_angle_alpha   60.00658634
_cell_angle_beta   60.02249321
_cell_angle_gamma   60.02545889
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiFe3O8
_chemical_formula_sum   'Li2 Ti1 Fe3 O8'
_cell_volume   151.66906194
_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  0.12557800  0.12560500  0.12558400  1.0
  Li  Li1  1  0.87442600  0.87442400  0.87439500  1.0
  Ti  Ti2  1  0.50000700  0.50001000  0.49999400  1.0
  Fe  Fe3  1  0.00013500  0.49992600  0.49989200  1.0
  Fe  Fe4  1  0.49991700  0.99994300  0.50018200  1.0
  Fe  Fe5  1  0.49991600  0.50000100  0.00002300  1.0
  O  O6  1  0.26300100  0.26292400  0.26289900  1.0
  O  O7  1  0.26564000  0.26572400  0.71427400  1.0
  O  O8  1  0.26563000  0.71429600  0.26570100  1.0
  O  O9  1  0.71429600  0.26561400  0.26560200  1.0
  O  O10  1  0.28570400  0.73441000  0.73438400  1.0
  O  O11  1  0.73437500  0.28572900  0.73428000  1.0
  O  O12  1  0.73436600  0.73430000  0.28570800  1.0
  O  O13  1  0.73700900  0.73709300  0.73708200  1.0

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