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Li4TiS4

Elasticity Data ELA

MP-ID: mp-861182 · Space group: I-42m (#121)

Basic Information

Formula
Li4TiS4
MP-ID
mp-861182
Elements
3
Sites
9
Density
1.8439
g/cm³
Volume
183.62
ų
Cell a
6.7636
Å
Cell b
6.7636
Å
Cell c
6.7636
Å
α Angle
128.65
°
β Angle
128.65
°
γ Angle
75.58
°
Space Group
I-42m
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
16.59 5.3450 14.7 (1,1,-1)
17.25 5.1394 70.8 (1,0,-1)
21.44 4.1445 14.0 (1,-1,0)
27.23 3.2752 100.0 (2,0,-1)
29.33 3.0448 6.5 (2,1,-2)
30.50 2.9306 6.7 (1,-1,1)
33.53 2.6725 3.6 (2,2,-2)
34.92 2.5697 5.1 (2,0,-2)
35.25 2.5458 10.0 (2,-1,-1)
40.15 2.2460 3.2 (2,2,-3)
42.83 2.1115 17.2 (3,0,-2)
43.68 2.0722 23.5 (2,-2,0)
45.96 1.9747 41.7 (3,1,-3)
47.03 1.9321 3.5 (3,-1,-1)
49.16 1.8535 1.2 (2,-2,1)
52.24 1.7512 20.2 (3,-1,-2)
53.49 1.7131 6.9 (3,0,-3)
55.46 1.6568 4.9 (4,1,-3)
56.17 1.6376 1.4 (4,0,-2)
56.20 1.6368 10.3 (3,3,-4)
57.33 1.6071 10.3 (3,-2,-1)
60.82 1.5230 3.0 (4,0,-3)
60.85 1.5224 2.5 (4,2,-4)
62.89 1.4778 2.2 (4,3,-4)
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Energy Properties

Formation Energy/atom
-1.53556
eV/atom
Energy/atom
-5.10010
eV/atom
Energy above Hull
0.0116
eV/atom
Uncorrected Energy
-7.5711
eV/atom
Volume/atom
20.40
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
2.471
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
24.697
GPa
GVRH
14.592
GPa
Young's Modulus E
36.573
GPa
Poisson Ratio ν
0.253
Pugh Ratio K/G
1.693
Vickers Hardness Est.
2.184
GPa
Ductility
Ductile
Anisotropy
0.405
Lame λ
14.969
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.444
Element Family
Alkali-AlkEarth
Solute Fraction
0.556
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4050
Homogeneous Poisson ν
0.2530
Debye Temperature
340.3
K
Sound Velocity
3,124.3
m/s
Homogeneity
0.2530

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-861182
Reference Citation

The crystal structure and related material properties of Li4TiS4 were obtained from the Materials Project database (MP-ID: mp-861182, 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_Li4TiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76356347
_cell_length_b   6.76356347
_cell_length_c   6.76356347
_cell_angle_alpha   128.64676570
_cell_angle_beta   128.64676570
_cell_angle_gamma   75.57961047
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4TiS4
_chemical_formula_sum   'Li4 Ti1 S4'
_cell_volume   183.61953872
_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  0.50000000  0.00000000  0.50000000  1.0
  Li  Li1  1  0.00000000  0.50000000  0.50000000  1.0
  Li  Li2  1  0.71681467  0.71681467  0.00000000  1.0
  Li  Li3  1  0.28318533  0.28318533  0.00000000  1.0
  Ti  Ti4  1  0.00000000  0.00000000  0.00000000  1.0
  S  S5  1  0.34294538  0.34294538  0.44321885  1.0
  S  S6  1  0.65705462  0.10027447  0.00000000  1.0
  S  S7  1  0.89972553  0.89972553  0.55678115  1.0
  S  S8  1  0.10027447  0.65705462  -0.00000000  1.0
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