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Li2Ti3FeO8

High-Entropy Materials HEA

MP-ID: mp-755521 · Space group: R3m (#160)

Basic Information

Formula
Li2Ti3FeO8
MP-ID
mp-755521
Elements
4
Sites
14
Density
3.7139
g/cm³
Volume
152.61
ų
Cell a
6.0106
Å
Cell b
6.0084
Å
Cell c
5.9731
Å
α Angle
60.20
°
β Angle
60.17
°
γ Angle
59.71
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.10 4.9003 7.6 (1,0,0)
18.10 4.9002 7.6 (0,1,0)
18.12 4.8957 100.0 (1,1,1)
18.13 4.8941 7.5 (0,0,1)
20.80 4.2705 17.7 (1,1,0)
21.01 4.2287 17.5 (1,0,1)
21.02 4.2255 17.5 (0,1,1)
29.73 3.0052 17.9 (2,1,1)
29.74 3.0040 17.9 (1,2,1)
29.92 2.9866 17.4 (1,1,2)
34.90 2.5708 9.6 (2,1,0)
34.90 2.5707 9.6 (1,2,0)
34.91 2.5703 8.3 (2,2,1)
34.92 2.5696 29.6 (1,1,-1)
35.15 2.5533 10.0 (2,0,1)
35.15 2.5531 30.1 (1,-1,1)
35.17 2.5519 10.1 (0,2,1)
35.17 2.5517 30.2 (1,-1,-1)
35.18 2.5512 8.6 (2,1,2)
35.18 2.5507 10.0 (1,0,2)
35.20 2.5498 8.7 (1,2,2)
35.20 2.5493 10.1 (0,1,2)
36.68 2.4501 2.9 (2,0,0)
36.68 2.4501 2.7 (0,2,0)
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Energy Properties

Formation Energy/atom
-2.97468
eV/atom
Energy/atom
-8.37168
eV/atom
Energy above Hull
0.0299
eV/atom
Uncorrected Energy
-7.8180
eV/atom
Volume/atom
10.90
ų
c/a Ratio
0.9938

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.0000
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.026210
μB/ų

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
0.0611
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.087%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0296
smaller = more stable mixing
VEC
3.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-97.367
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8053
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-755521
Reference Citation

The crystal structure and related material properties of Li2Ti3FeO8 were obtained from the Materials Project database (MP-ID: mp-755521, 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_Li2Ti3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01063207
_cell_length_b   6.00837913
_cell_length_c   5.97314430
_cell_angle_alpha   60.20131766
_cell_angle_beta   60.16530343
_cell_angle_gamma   59.70736368
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ti3FeO8
_chemical_formula_sum   'Li2 Ti3 Fe1 O8'
_cell_volume   152.61183724
_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  0.11826200  0.11849500  0.11989700  1.0
  Li  Li1  1  0.50132600  0.50112300  0.50040900  1.0
  Ti  Ti2  1  0.49801500  0.00590500  0.50022000  1.0
  Ti  Ti3  1  0.49708700  0.49757400  0.00869700  1.0
  Ti  Ti4  1  0.00506600  0.49883400  0.50031100  1.0
  Fe  Fe5  1  0.88162600  0.88255200  0.88412200  1.0
  O  O6  1  0.26154800  0.26101100  0.25736100  1.0
  O  O7  1  0.70794300  0.24899900  0.25006700  1.0
  O  O8  1  0.24951300  0.70783800  0.25032100  1.0
  O  O9  1  0.25121900  0.25090700  0.70861700  1.0
  O  O10  1  0.74506300  0.74370800  0.29263500  1.0
  O  O11  1  0.75088300  0.29252700  0.74143800  1.0
  O  O12  1  0.29248500  0.75045000  0.74221900  1.0
  O  O13  1  0.73996500  0.74007700  0.74368800  1.0
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