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Li5Ti8O16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-758044 · Space group: P1 (#1)

Basic Information

Formula
Li5Ti8O16
MP-ID
mp-758044
Elements
3
Sites
29
Density
3.8789
g/cm³
Volume
288.38
ų
Cell a
5.3208
Å
Cell b
7.6610
Å
Cell c
7.8747
Å
α Angle
93.60
°
β Angle
105.76
°
γ Angle
108.83
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.71 4.5035 3.2 (1,-1,-1)
23.79 3.7407 71.7 (1,-1,1)
23.81 3.7374 72.0 (0,0,2)
24.90 3.5757 98.1 (0,2,0)
24.91 3.5746 97.8 (1,1,-1)
25.78 3.4554 1.2 (0,2,-1)
25.79 3.4544 1.2 (1,1,0)
37.06 2.4257 22.3 (2,-2,0)
37.11 2.4230 22.2 (1,-1,-3)
37.54 2.3958 6.7 (1,-3,1)
37.56 2.3948 6.6 (2,0,0)
37.58 2.3937 6.7 (0,2,2)
37.58 2.3934 6.6 (1,1,-3)
37.83 2.3784 3.4 (1,-3,-1)
37.84 2.3774 3.3 (2,0,-2)
40.04 2.2517 100.0 (2,-2,-2)
44.07 2.0550 87.5 (1,-1,3)
46.64 1.9476 74.1 (1,3,-1)
51.26 1.7822 10.8 (1,-3,3)
51.27 1.7818 10.8 (2,0,2)
51.29 1.7813 11.0 (0,2,-4)
51.29 1.7812 11.0 (1,1,3)
51.88 1.7624 2.2 (2,-4,0)
51.90 1.7617 2.2 (3,-1,-1)
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Energy Properties

Formation Energy/atom
-3.15168
eV/atom
Energy/atom
-8.38878
eV/atom
Energy above Hull
0.0209
eV/atom
Uncorrected Energy
-8.0098
eV/atom
Volume/atom
9.94
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
0.0044
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.552
Element Family
Metalloid-Nonmetal
Solute Fraction
0.448
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9865
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2015
J/mol·K
Ω Parameter
0.0441
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.314%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0677
smaller = more stable mixing
VEC
3.483
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-119.857
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8979
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 · 0.552

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-758044
Reference Citation

The crystal structure and related material properties of Li5Ti8O16 were obtained from the Materials Project database (MP-ID: mp-758044, 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_Li5Ti8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32074900
_cell_length_b   7.66095755
_cell_length_c   7.87470303
_cell_angle_alpha   93.60168005
_cell_angle_beta   105.75671368
_cell_angle_gamma   108.82967811
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Ti8O16
_chemical_formula_sum   'Li5 Ti8 O16'
_cell_volume   288.37764001
_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  0.46047100  0.33148000  0.45929600  1.0
  Li  Li1  1  0.54717000  0.17891600  0.04168900  1.0
  Li  Li2  1  0.02089200  0.65961600  0.04251300  1.0
  Li  Li3  1  0.47403600  0.82478500  0.94810900  1.0
  Li  Li4  1  0.96673100  0.83164900  0.45821600  1.0
  Ti  Ti5  1  0.01990500  0.05815800  0.17904600  1.0
  Ti  Ti6  1  0.52370700  0.05806300  0.67959300  1.0
  Ti  Ti7  1  0.46975500  0.44252800  0.80816500  1.0
  Ti  Ti8  1  0.01153900  0.55052200  0.68021800  1.0
  Ti  Ti9  1  0.99637200  0.44352700  0.33170200  1.0
  Ti  Ti10  1  0.50568500  0.55355800  0.18288100  1.0
  Ti  Ti11  1  0.50225300  0.94447800  0.33042100  1.0
  Ti  Ti12  1  0.97871500  0.94628100  0.80722900  1.0
  O  O13  1  0.28518000  0.17438900  0.80598700  1.0
  O  O14  1  0.26727100  0.05186400  0.42604800  1.0
  O  O15  1  0.76381700  0.05034700  0.93219200  1.0
  O  O16  1  0.76857600  0.17513000  0.29155400  1.0
  O  O17  1  0.23719700  0.44089400  0.56735000  1.0
  O  O18  1  0.26917200  0.56080100  0.93381400  1.0
  O  O19  1  0.71560700  0.32543800  0.69169500  1.0
  O  O20  1  0.23442700  0.32370400  0.20887500  1.0
  O  O21  1  0.77669600  0.67645200  0.80858400  1.0
  O  O22  1  0.26443000  0.67541700  0.29291400  1.0
  O  O23  1  0.76461800  0.55531400  0.42752100  1.0
  O  O24  1  0.72153900  0.44950700  0.07549800  1.0
  O  O25  1  0.22538400  0.82451900  0.69925400  1.0
  O  O26  1  0.23694900  0.94625500  0.06992400  1.0
  O  O27  1  0.74407500  0.94344300  0.56611700  1.0
  O  O28  1  0.72973000  0.82451300  0.20014500  1.0
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