Li3Ti(FeO3)2

High-Entropy Materials HEA

MP-ID: mp-774498 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Ti(FeO3)2

MP-ID

mp-774498

Elements

Sites

Density

4.0156

g/cm³

Volume

114.29

Å³

Cell a

6.7024

Cell b

6.7024

Cell c

6.0243

α Angle

76.83

β Angle

76.83

γ Angle

25.74

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
18.04	4.9171	100.0	(1,1,1)
35.15	2.5533	14.4	(2,2,-1)
35.19	2.5502	27.4	(1,0,-1)
36.55	2.4586	4.4	(2,2,2)
36.67	2.4508	4.0	(1,1,-2)
36.83	2.4405	7.9	(2,1,0)
42.63	2.1207	56.0	(1,0,2)
42.70	2.1176	27.4	(3,3,0)
46.51	1.9525	4.5	(0,0,3)
46.74	1.9435	9.6	(3,2,1)
56.11	1.6390	2.1	(3,3,3)
56.23	1.6359	9.5	(2,1,3)
56.37	1.6323	4.4	(4,4,1)
61.58	1.5061	7.4	(1,1,4)
61.84	1.5002	15.0	(4,3,2)
62.01	1.4967	14.8	(3,2,-2)
62.17	1.4931	7.7	(1,-1,0)
65.08	1.4333	4.8	(2,1,-3)
65.23	1.4303	4.3	(4,3,-1)
65.31	1.4287	4.8	(2,0,1)
73.22	1.2927	1.2	(3,3,-3)
73.47	1.2889	2.7	(3,1,-1)
73.88	1.2828	1.6	(3,2,4)
74.03	1.2806	1.4	(1,0,-4)

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Energy Properties

Formation Energy/atom

-2.32191

eV/atom

Energy/atom

-7.34274

eV/atom

Energy above Hull

0.0643

eV/atom

Uncorrected Energy

-6.6232

eV/atom

Volume/atom

9.52

Å³

c/a Ratio

0.8988

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9955

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.078710

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

0.1896

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.566%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0773

smaller = more stable mixing

VEC

3.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjqk aaadyqnm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774498

Reference Citation

The crystal structure and related material properties of Li3Ti(FeO3)2 were obtained from the Materials Project database (MP-ID: mp-774498, 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_Li3Ti(FeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70235443
_cell_length_b   6.70235443
_cell_length_c   6.02432570
_cell_angle_alpha   76.82643041
_cell_angle_beta   76.82643041
_cell_angle_gamma   25.74372810
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ti(FeO3)2
_chemical_formula_sum   'Li3 Ti1 Fe2 O6'
_cell_volume   114.28670297
_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  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.66791700  0.66791700  0.66885500  1.0
  Li  Li2  1  0.33208300  0.33208300  0.33114500  1.0
  Ti  Ti3  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe4  1  0.67132000  0.67132000  0.15702100  1.0
  Fe  Fe5  1  0.32868000  0.32868000  0.84297900  1.0
  O  O6  1  0.15502700  0.15502700  0.41368200  1.0
  O  O7  1  0.83359000  0.83359000  0.07408200  1.0
  O  O8  1  0.84497300  0.84497300  0.58631800  1.0
  O  O9  1  0.49996100  0.49996100  0.72278100  1.0
  O  O10  1  0.50003900  0.50003900  0.27721900  1.0
  O  O11  1  0.16641000  0.16641000  0.92591800  1.0

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