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Li2Ti3SnO8

High-Entropy Materials HEA

MP-ID: mp-771832 · Space group: P6_3mc (#186)

Basic Information

Formula
Li2Ti3SnO8
MP-ID
mp-771832
Elements
4
Sites
28
Density
4.3048
g/cm³
Volume
311.83
ų
Cell a
5.9903
Å
Cell b
5.9903
Å
Cell c
10.0342
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
17.09 5.1878 5.9 (1,0,-1,0)
17.68 5.0171 6.5 (0,0,0,2)
19.26 4.6083 100.0 (1,0,-1,1)
24.69 3.6064 30.9 (1,0,-1,2)
29.83 2.9952 10.7 (2,-1,-1,0)
31.83 2.8111 40.5 (1,0,-1,3)
34.58 2.5939 9.5 (2,0,-2,0)
34.89 2.5717 54.7 (2,-1,-1,2)
35.75 2.5113 24.7 (2,0,-2,1)
35.80 2.5085 5.5 (0,0,0,4)
39.09 2.3042 5.7 (2,-2,0,2)
39.09 2.3042 11.3 (2,0,-2,2)
39.92 2.2584 1.4 (1,0,-1,4)
44.19 2.0497 9.1 (2,-2,0,3)
44.19 2.0497 18.2 (2,0,-2,3)
46.30 1.9608 1.0 (3,-1,-2,0)
47.23 1.9244 14.8 (3,-1,-2,1)
47.26 1.9231 8.0 (2,-1,-1,4)
48.65 1.8717 5.4 (1,0,-1,5)
49.94 1.8263 3.7 (3,-2,-1,2)
49.94 1.8263 7.4 (3,-1,-2,2)
50.62 1.8032 12.6 (2,0,-2,4)
52.95 1.7293 2.2 (3,0,-3,0)
54.23 1.6916 21.8 (3,-1,-2,3)
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Energy Properties

Formation Energy/atom
-2.90925
eV/atom
Energy/atom
-7.98764
eV/atom
Energy above Hull
0.1050
eV/atom
Uncorrected Energy
-7.5951
eV/atom
Volume/atom
11.14
ų
c/a Ratio
1.6751

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.7816
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.012130
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
0.0510
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.007%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0235
smaller = more stable mixing
VEC
3.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-99.699
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-771832
Reference Citation

The crystal structure and related material properties of Li2Ti3SnO8 were obtained from the Materials Project database (MP-ID: mp-771832, 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_Li2Ti3SnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99031838
_cell_length_b   5.99031838
_cell_length_c   10.03415700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000416
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ti3SnO8
_chemical_formula_sum   'Li4 Ti6 Sn2 O16'
_cell_volume   311.82527621
_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  0.33333300  0.66666700  0.89631600  1.0
  Li  Li1  1  0.00000000  0.00000000  0.99316700  1.0
  Li  Li2  1  0.00000000  0.00000000  0.49316700  1.0
  Li  Li3  1  0.66666700  0.33333300  0.39631600  1.0
  Ti  Ti4  1  0.16974200  0.83025800  0.21486200  1.0
  Ti  Ti5  1  0.66051700  0.83025800  0.21486200  1.0
  Ti  Ti6  1  0.33948300  0.16974200  0.71486200  1.0
  Ti  Ti7  1  0.83025800  0.16974200  0.71486200  1.0
  Ti  Ti8  1  0.16974200  0.33948300  0.21486200  1.0
  Ti  Ti9  1  0.83025800  0.66051700  0.71486200  1.0
  Sn  Sn10  1  0.33333300  0.66666700  0.49120700  1.0
  Sn  Sn11  1  0.66666700  0.33333300  0.99120700  1.0
  O  O12  1  0.15891000  0.84109000  0.60127700  1.0
  O  O13  1  0.03366000  0.51683000  0.33561700  1.0
  O  O14  1  0.33333300  0.66666700  0.10650200  1.0
  O  O15  1  0.00000000  0.00000000  0.31121500  1.0
  O  O16  1  0.00000000  0.00000000  0.81121500  1.0
  O  O17  1  0.15891000  0.31782000  0.60127700  1.0
  O  O18  1  0.48317000  0.96634000  0.33561700  1.0
  O  O19  1  0.48317000  0.51683000  0.33561700  1.0
  O  O20  1  0.31782000  0.15891000  0.10127700  1.0
  O  O21  1  0.68218000  0.84109000  0.60127700  1.0
  O  O22  1  0.51683000  0.48317000  0.83561700  1.0
  O  O23  1  0.51683000  0.03366000  0.83561700  1.0
  O  O24  1  0.66666700  0.33333300  0.60650200  1.0
  O  O25  1  0.84109000  0.68218000  0.10127700  1.0
  O  O26  1  0.96634000  0.48317000  0.83561700  1.0
  O  O27  1  0.84109000  0.15891000  0.10127700  1.0
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