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Li2TiFeO4

High-Entropy Materials HEA

MP-ID: mp-756484 · Space group: Imm2 (#44)

Basic Information

Formula
Li2TiFeO4
MP-ID
mp-756484
Elements
4
Sites
16
Density
4.1253
g/cm³
Volume
146.19
ų
Cell a
4.0968
Å
Cell b
4.0149
Å
Cell c
9.3401
Å
α Angle
77.59
°
β Angle
77.30
°
γ Angle
90.00
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.98 4.4439 2.4 (0,0,2)
22.27 3.9926 13.3 (1,0,1)
22.27 3.9916 12.9 (1,0,0)
22.71 3.9164 64.5 (0,1,0)
22.71 3.9162 63.8 (0,1,1)
26.44 3.3707 57.6 (1,0,2)
26.46 3.3688 58.7 (1,0,-1)
26.82 3.3240 7.8 (0,1,-1)
26.82 3.3236 8.1 (0,1,2)
33.36 2.6859 13.9 (1,0,3)
33.38 2.6843 13.5 (1,0,-2)
33.67 2.6618 4.0 (0,1,-2)
33.68 2.6615 3.8 (0,1,3)
37.31 2.4099 11.3 (1,-1,2)
37.31 2.4098 11.4 (1,1,3)
37.33 2.4091 11.4 (1,1,-1)
37.33 2.4088 11.4 (1,-1,-2)
40.60 2.2220 100.0 (0,0,4)
41.84 2.1589 2.7 (1,0,4)
41.87 2.1578 2.6 (1,0,-3)
42.10 2.1463 13.1 (0,1,-3)
42.11 2.1460 13.2 (0,1,4)
44.22 2.0484 82.4 (2,0,1)
45.17 2.0075 76.8 (0,2,1)
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Energy Properties

Formation Energy/atom
-2.50161
eV/atom
Energy/atom
-7.49851
eV/atom
Energy above Hull
0.1052
eV/atom
Uncorrected Energy
-6.8730
eV/atom
Volume/atom
9.14
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
7.7895
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.053280
μB/ų

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
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
0.1266
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.913%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0853
smaller = more stable mixing
VEC
3.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-48.563
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-756484
Reference Citation

The crystal structure and related material properties of Li2TiFeO4 were obtained from the Materials Project database (MP-ID: mp-756484, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li2TiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09678089
_cell_length_b   4.01493184
_cell_length_c   9.34007554
_cell_angle_alpha   77.59471975
_cell_angle_beta   77.29820345
_cell_angle_gamma   89.99645669
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiFeO4
_chemical_formula_sum   'Li4 Ti2 Fe2 O8'
_cell_volume   146.19009702
_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  0.87340300  0.37302100  0.25369500  1.0
  Li  Li1  1  0.62936600  0.12943200  0.74176200  1.0
  Li  Li2  1  0.48592600  0.48523400  0.02885000  1.0
  Li  Li3  1  0.26208600  0.26316400  0.47424800  1.0
  Ti  Ti4  1  0.74824300  0.75216600  0.49925300  1.0
  Ti  Ti5  1  0.00345500  0.00158300  0.99612600  1.0
  Fe  Fe6  1  0.37617800  0.87576800  0.24812600  1.0
  Fe  Fe7  1  0.11884500  0.61887100  0.76264100  1.0
  O  O8  1  0.87411800  0.87379300  0.25211100  1.0
  O  O9  1  0.64255400  0.64227700  0.71536800  1.0
  O  O10  1  0.75329300  0.25278500  0.49283500  1.0
  O  O11  1  0.25034100  0.74961900  0.50079400  1.0
  O  O12  1  0.37536400  0.37497900  0.24973100  1.0
  O  O13  1  0.11184400  0.11203800  0.77616400  1.0
  O  O14  1  0.49777700  0.99823000  0.00291400  1.0
  O  O15  1  0.99720700  0.49704000  0.00538200  1.0
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