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Li2S

Elasticity Data ELA

MP-ID: mp-1153 · Space group: Fm-3m (#225)

Basic Information

Formula
Li2S
MP-ID
mp-1153
Elements
2
Sites
3
Density
1.6739
g/cm³
Volume
45.58
ų
Cell a
4.0095
Å
Cell b
4.0095
Å
Cell c
4.0095
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
Yes
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
27.24 3.2738 100.0 (1,0,0)
27.24 3.2738 100.0 (0,1,0)
31.56 2.8352 46.8 (1,1,0)
45.23 2.0048 18.4 (2,1,1)
45.23 2.0048 55.1 (1,0,-1)
45.23 2.0048 36.7 (1,2,1)
53.61 1.7097 18.0 (2,1,0)
53.61 1.7097 24.0 (1,-1,-1)
53.61 1.7097 24.0 (1,0,2)
53.61 1.7097 6.0 (1,2,0)
56.19 1.6369 2.3 (2,0,0)
56.19 1.6369 2.3 (2,2,2)
56.19 1.6369 2.3 (0,0,2)
56.19 1.6369 2.3 (0,2,0)
65.89 1.4176 11.2 (2,0,2)
65.89 1.4176 5.6 (2,2,0)
72.69 1.3009 7.1 (3,1,1)
72.69 1.3009 7.1 (2,-1,0)
72.69 1.3009 4.7 (1,1,3)
72.69 1.3009 7.1 (1,-2,0)
72.69 1.3009 2.4 (0,2,-1)
74.89 1.2679 2.0 (3,2,1)
74.89 1.2679 4.0 (2,1,-1)
74.89 1.2679 3.0 (2,-1,1)
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Energy Properties

Formation Energy/atom
-1.50345
eV/atom
Energy/atom
-4.15520
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.7950
eV/atom
Volume/atom
15.19
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.386
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
40.490
GPa
GVRH
33.875
GPa
Young's Modulus E
79.464
GPa
Poisson Ratio ν
0.173
Pugh Ratio K/G
1.195
Vickers Hardness Est.
9.746
GPa
Ductility
Ductile
Anisotropy
0.009
Lame λ
17.907
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.667
Element Family
Alkali-AlkEarth
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0090
Homogeneous Poisson ν
0.1730
Debye Temperature
595.2
K
Sound Velocity
4,952.2
m/s
Homogeneity
0.1730

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1153
Reference Citation

The crystal structure and related material properties of Li2S were obtained from the Materials Project database (MP-ID: mp-1153, 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_Li2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00953374
_cell_length_b   4.00953231
_cell_length_c   4.00953300
_cell_angle_alpha   59.99998603
_cell_angle_beta   59.99999785
_cell_angle_gamma   59.99999628
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2S
_chemical_formula_sum   'Li2 S1'
_cell_volume   45.57916017
_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  0.25000000  0.25000000  0.25000000  1.0
  Li  Li1  1  0.75000000  0.75000000  0.75000000  1.0
  S  S2  1  0.00000000  0.00000000  0.00000000  1.0
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