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Li5SbS4

Elasticity Data ELA

MP-ID: mp-768197 · Space group: Immm (#71)

Basic Information

Formula
Li5SbS4
MP-ID
mp-768197
Elements
3
Sites
10
Density
2.5087
g/cm³
Volume
188.47
ų
Cell a
7.8739
Å
Cell b
7.8739
Å
Cell c
7.8739
Å
α Angle
151.21
°
β Angle
126.05
°
γ Angle
62.30
°
Space Group
Immm
Point Group
mmm
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
13.14 6.7387 53.7 (1,1,-1)
14.03 6.3116 100.0 (0,1,-1)
23.39 3.8029 5.7 (1,2,-2)
23.66 3.7598 7.6 (1,0,-1)
24.93 3.5717 9.8 (1,-1,1)
25.95 3.4334 53.4 (1,-1,0)
26.45 3.3693 36.5 (2,2,-2)
29.19 3.0592 9.9 (2,0,-1)
30.28 2.9516 1.1 (2,1,-2)
34.64 2.5895 64.1 (2,-1,0)
35.60 2.5219 19.3 (2,3,-3)
36.67 2.4509 6.4 (1,3,-3)
37.40 2.4048 29.1 (3,1,-2)
38.39 2.3448 11.9 (1,-2,2)
39.61 2.2752 15.3 (3,0,-1)
40.14 2.2462 9.6 (3,3,-3)
40.64 2.2202 5.2 (3,2,-3)
42.99 2.1039 4.4 (0,3,-3)
44.54 2.0344 9.6 (2,-2,1)
46.38 1.9576 11.2 (1,-1,-1)
48.27 1.8856 36.3 (4,1,-2)
48.42 1.8799 3.9 (2,0,-2)
48.43 1.8797 7.0 (4,2,-3)
48.70 1.8697 8.2 (2,-1,-1)
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Energy Properties

Formation Energy/atom
-1.21758
eV/atom
Energy/atom
-4.23990
eV/atom
Energy above Hull
0.0534
eV/atom
Uncorrected Energy
-4.0387
eV/atom
Volume/atom
18.85
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.319
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
38.444
GPa
GVRH
24.406
GPa
Young's Modulus E
60.430
GPa
Poisson Ratio ν
0.238
Pugh Ratio K/G
1.575
Vickers Hardness Est.
4.618
GPa
Ductility
Ductile
Anisotropy
0.412
Lame λ
22.173
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4120
Homogeneous Poisson ν
0.2380
Debye Temperature
386.8
K
Sound Velocity
3,458.0
m/s
Homogeneity
0.2380

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-768197
Reference Citation

The crystal structure and related material properties of Li5SbS4 were obtained from the Materials Project database (MP-ID: mp-768197, 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_Li5SbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.87392698
_cell_length_b   7.87392698
_cell_length_c   7.87392698
_cell_angle_alpha   151.20835420
_cell_angle_beta   126.04863677
_cell_angle_gamma   62.29956897
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5SbS4
_chemical_formula_sum   'Li5 Sb1 S4'
_cell_volume   188.46691733
_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  0.39356100  0.17642500  0.21713600  1.0
  Li  Li1  1  0.95928900  0.17642500  0.78286400  1.0
  Li  Li2  1  0.04071100  0.82357500  0.21713600  1.0
  Li  Li3  1  0.60643900  0.82357500  0.78286400  1.0
  Li  Li4  1  0.50000000  0.50000000  0.00000000  1.0
  Sb  Sb5  1  0.00000000  0.50000000  0.50000000  1.0
  S  S6  1  0.72955400  0.00000000  0.72955400  1.0
  S  S7  1  0.21039600  0.71039600  0.50000000  1.0
  S  S8  1  0.78960400  0.28960400  0.50000000  1.0
  S  S9  1  0.27044600  0.00000000  0.27044600  1.0
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