Li3Ti2(FeO4)2

High-Entropy Materials HEA

MP-ID: mp-849144 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Ti2(FeO4)2

MP-ID

mp-849144

Elements

Sites

Density

3.8443

g/cm³

Volume

153.88

Å³

Cell a

5.9392

Cell b

5.9887

Cell c

6.0291

α Angle

119.51

β Angle

89.69

γ Angle

119.67

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
17.81	4.9792	100.0	(0,0,1)
18.11	4.8973	73.7	(1,0,0)
18.13	4.8922	37.2	(0,1,-1)
18.20	4.8748	69.2	(1,-1,0)
20.67	4.2974	2.6	(0,1,0)
29.64	3.0140	3.1	(0,1,-2)
30.09	2.9695	1.7	(2,-1,0)
34.41	2.6066	14.2	(0,1,1)
34.70	2.5854	16.9	(1,1,0)
34.71	2.5843	19.6	(1,-1,2)
34.84	2.5754	14.2	(1,-2,0)
34.90	2.5707	12.2	(1,0,-2)
34.93	2.5689	35.8	(0,2,-1)
35.07	2.5586	11.4	(2,-1,1)
35.10	2.5565	12.1	(1,-2,2)
35.20	2.5497	14.3	(1,1,-2)
35.31	2.5423	8.6	(2,-1,-1)
35.38	2.5367	8.1	(2,0,-1)
36.08	2.4896	12.6	(0,0,2)
36.70	2.4486	10.4	(2,0,0)
36.74	2.4461	23.0	(0,2,-2)
36.88	2.4374	16.3	(2,-2,0)
42.05	2.1487	81.8	(0,2,0)
42.63	2.1210	59.4	(2,-2,2)

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Energy Properties

Formation Energy/atom

-2.08768

eV/atom

Energy/atom

-7.29044

eV/atom

Energy above Hull

0.5397

eV/atom

Uncorrected Energy

-6.6232

eV/atom

Volume/atom

10.26

Å³

c/a Ratio

1.0151

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.058490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1945

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9307

J/mol·K

Ω Parameter

0.1101

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.671%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0563

smaller = more stable mixing

VEC

3.933

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.964

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8616

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwidk aaabwoqi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849144

Reference Citation

The crystal structure and related material properties of Li3Ti2(FeO4)2 were obtained from the Materials Project database (MP-ID: mp-849144, 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_Li3Ti2(FeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93920600
_cell_length_b   5.98868142
_cell_length_c   6.02911094
_cell_angle_alpha   119.51325183
_cell_angle_beta   89.68553790
_cell_angle_gamma   119.67186111
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ti2(FeO4)2
_chemical_formula_sum   'Li3 Ti2 Fe2 O8'
_cell_volume   153.87882820
_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  0.50000000  0.50000000  0.00000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.00000000  0.50000000  1.0
  Ti  Ti3  1  0.50000000  0.00000000  0.00000000  1.0
  Ti  Ti4  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe5  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe6  1  0.00000000  0.50000000  0.50000000  1.0
  O  O7  1  0.25903700  0.98868000  0.77799700  1.0
  O  O8  1  0.74291800  0.56565900  0.21422100  1.0
  O  O9  1  0.77471500  0.97369000  0.78054400  1.0
  O  O10  1  0.75333400  0.45084800  0.77903800  1.0
  O  O11  1  0.24666600  0.54915200  0.22096200  1.0
  O  O12  1  0.22528500  0.02631000  0.21945600  1.0
  O  O13  1  0.25708200  0.43434100  0.78577900  1.0
  O  O14  1  0.74096300  0.01132000  0.22200300  1.0

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