Li3Ti2FeO6

High-Entropy Materials HEA

MP-ID: mp-774337 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Ti2FeO6

MP-ID

mp-774337

Elements

Sites

Density

3.8902

g/cm³

Volume

114.57

Å³

Cell a

15.7063

Cell b

10.0560

Cell c

10.0560

α Angle

16.94

β Angle

16.60

γ Angle

16.60

Space Group

C2/m

Point Group

2/m

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
17.89	4.9586	100.0	(3,2,2)
35.11	2.5558	13.3	(3,1,1)
35.36	2.5387	27.2	(0,1,0)
36.23	2.4793	3.7	(6,4,4)
36.50	2.4619	3.5	(0,1,1)
37.02	2.4286	6.6	(3,2,1)
42.61	2.1218	58.8	(3,3,2)
42.65	2.1199	28.6	(6,3,3)
46.13	1.9679	4.8	(3,3,3)
46.79	1.9416	9.0	(6,4,3)
55.60	1.6529	2.1	(9,6,6)
55.96	1.6431	9.0	(6,5,4)
56.20	1.6367	4.4	(9,5,5)
60.95	1.5200	8.1	(6,5,5)
61.69	1.5036	15.7	(9,6,5)
62.05	1.4958	7.6	(3,1,0)
62.05	1.4958	7.6	(3,0,1)
62.72	1.4814	7.8	(0,1,-1)
64.95	1.4357	4.4	(0,2,1)
65.33	1.4284	2.2	(6,3,2)
65.33	1.4284	2.2	(6,2,3)
65.79	1.4194	4.4	(3,3,1)
73.01	1.2959	1.3	(3,0,0)
73.34	1.2909	1.4	(9,7,6)

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Energy Properties

Formation Energy/atom

-2.70351

eV/atom

Energy/atom

-7.67647

eV/atom

Energy above Hull

0.1017

eV/atom

Uncorrected Energy

-7.1450

eV/atom

Volume/atom

9.55

Å³

c/a Ratio

0.6403

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0023

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.026210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

0.0942

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.225%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0930

smaller = more stable mixing

VEC

3.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-65.111

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhme aaadyqxr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774337

Reference Citation

The crystal structure and related material properties of Li3Ti2FeO6 were obtained from the Materials Project database (MP-ID: mp-774337, 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

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Raw CIF Data

# generated using pymatgen
data_Li3Ti2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.70630062
_cell_length_b   10.05600126
_cell_length_c   10.05600134
_cell_angle_alpha   16.94294843
_cell_angle_beta   16.60229520
_cell_angle_gamma   16.60229463
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ti2FeO6
_chemical_formula_sum   'Li3 Ti2 Fe1 O6'
_cell_volume   114.56623163
_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  0.16666700  0.50000000  0.50000000  1.0
  Li  Li1  1  0.50180700  0.49935100  0.49935100  1.0
  Li  Li2  1  0.83152600  0.50064900  0.50064900  1.0
  Ti  Ti3  1  0.01577600  0.98893700  0.98893700  1.0
  Ti  Ti4  1  0.31755700  0.01106300  0.01106300  1.0
  Fe  Fe5  1  0.66666700  0.00000000  0.00000000  1.0
  O  O6  1  0.22038100  0.27550100  0.27550100  1.0
  O  O7  1  0.58280200  0.25793800  0.25793800  1.0
  O  O8  1  0.11295200  0.72449900  0.72449900  1.0
  O  O9  1  0.94446400  0.23235200  0.23235200  1.0
  O  O10  1  0.38887000  0.76764800  0.76764800  1.0
  O  O11  1  0.75053100  0.74206200  0.74206200  1.0

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