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LiTi2O4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675692 · Space group: Imm2 (#44)

Basic Information

Formula
LiTi2O4
MP-ID
mp-675692
Elements
3
Sites
7
Density
3.8893
g/cm³
Volume
71.16
ų
Cell a
5.3492
Å
Cell b
5.3492
Å
Cell c
5.3492
Å
α Angle
137.95
°
β Angle
135.34
°
γ Angle
63.01
°
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
19.46 4.5607 1.7 (1,1,-1)
23.97 3.7130 74.5 (1,0,0)
25.17 3.5379 100.0 (0,1,0)
36.92 2.4348 21.0 (2,1,-1)
37.75 2.3833 2.8 (1,2,-1)
37.79 2.3805 12.6 (1,1,0)
39.52 2.2803 46.5 (2,2,-2)
44.58 2.0325 41.6 (1,-1,1)
47.37 1.9192 33.8 (1,-1,-1)
51.77 1.7658 4.4 (2,2,-1)
51.88 1.7624 22.8 (1,0,1)
53.77 1.7049 13.1 (0,1,1)
55.19 1.6644 4.3 (3,2,-2)
55.80 1.6477 24.0 (2,3,-2)
59.80 1.5465 1.5 (2,1,0)
61.07 1.5173 20.6 (3,1,-1)
61.53 1.5072 9.1 (1,2,0)
63.34 1.4684 18.0 (1,3,-1)
67.07 1.3954 19.5 (0,0,2)
70.22 1.3403 2.6 (2,-1,1)
70.54 1.3350 3.1 (3,3,-2)
74.07 1.2799 4.5 (3,2,-1)
74.07 1.2799 13.5 (2,3,-4)
74.95 1.2670 3.3 (1,-2,-1)
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Energy Properties

Formation Energy/atom
-3.19986
eV/atom
Energy/atom
-8.55582
eV/atom
Energy above Hull
0.0464
eV/atom
Uncorrected Energy
-8.1633
eV/atom
Volume/atom
10.17
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.0401
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.802%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0470
smaller = more stable mixing
VEC
3.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-128.980
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.531
Family
O-rich Multi-Component
Matrix Element
O · 0.571

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675692
Reference Citation

The crystal structure and related material properties of LiTi2O4 were obtained from the Materials Project database (MP-ID: mp-675692, 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_LiTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34922854
_cell_length_b   5.34922854
_cell_length_c   5.34922854
_cell_angle_alpha   137.95018124
_cell_angle_beta   135.33659134
_cell_angle_gamma   63.01152411
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2O4
_chemical_formula_sum   'Li1 Ti2 O4'
_cell_volume   71.16070997
_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  0.67626100  0.67626100  0.00000000  1.0
  Ti  Ti1  1  0.38717200  0.88717200  0.50000000  1.0
  Ti  Ti2  1  0.10866900  0.10866900  0.00000000  1.0
  O  O3  1  0.34434300  0.34434300  0.00000000  1.0
  O  O4  1  0.89382800  0.89382800  0.00000000  1.0
  O  O5  1  0.60461400  0.10461400  0.50000000  1.0
  O  O6  1  0.15276300  0.65276300  0.50000000  1.0
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