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HEAS Data Platform · Materials Science Database

LiHS

Elasticity Data ELA

MP-ID: mp-644271 · Space group: Ama2 (#40)

Basic Information

Formula
LiHS
MP-ID
mp-644271
Elements
3
Sites
6
Density
1.4189
g/cm³
Volume
93.66
ų
Cell a
6.0954
Å
Cell b
3.9202
Å
Cell c
3.9202
Å
α Angle
91.16
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Ama2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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
22.69 3.9194 1.6 (0,1,0)
27.05 3.2967 100.0 (1,1,0)
29.30 3.0477 15.7 (2,0,0)
31.96 2.8000 9.7 (0,1,-1)
32.64 2.7438 9.6 (0,1,1)
37.38 2.4059 1.9 (2,1,0)
43.91 2.0619 14.1 (2,1,-1)
44.43 2.0391 13.8 (2,1,1)
46.33 1.9597 12.6 (0,2,0)
50.60 1.8038 14.1 (3,1,0)
54.03 1.6973 10.3 (1,2,-1)
54.91 1.6721 10.4 (1,2,1)
55.77 1.6484 7.1 (2,2,0)
60.78 1.5239 2.8 (4,0,0)
66.82 1.4000 1.8 (0,2,-2)
68.38 1.3719 1.8 (0,2,2)
70.34 1.3385 1.6 (4,1,-1)
70.64 1.3334 4.6 (3,2,-1)
70.72 1.3322 1.7 (4,1,1)
71.40 1.3211 4.7 (3,2,1)
74.24 1.2775 4.2 (1,3,0)
74.60 1.2722 1.3 (2,2,-2)
76.09 1.2510 1.5 (2,2,2)
76.37 1.2471 1.2 (0,3,-1)
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Energy Properties

Formation Energy/atom
-0.93513
eV/atom
Energy/atom
-4.08229
eV/atom
Energy above Hull
0.0001
eV/atom
Uncorrected Energy
-5.5023
eV/atom
Volume/atom
15.61
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.498
eV
Direct Gap
Yes
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
21.446
GPa
GVRH
7.822
GPa
Young's Modulus E
20.922
GPa
Poisson Ratio ν
0.337
Pugh Ratio K/G
2.742
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
4.611
Lame λ
16.231
GPa

Feature Analysis

Composition Overview

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

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.6110
Homogeneous Poisson ν
0.3370
Debye Temperature
316.6
K
Sound Velocity
2,635.3
m/s
Homogeneity
0.3370

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-644271
Reference Citation

The crystal structure and related material properties of LiHS were obtained from the Materials Project database (MP-ID: mp-644271, 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_LiHS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09541482
_cell_length_b   3.92023637
_cell_length_c   3.92023637
_cell_angle_alpha   91.16299734
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHS
_chemical_formula_sum   'Li2 H2 S2'
_cell_volume   93.65658119
_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  0.00000000  0.50312984  0.50312984  1.0
  Li  Li1  1  0.50000000  0.50312984  0.50312984  1.0
  H  H2  1  0.75000000  0.98561304  0.12999181  1.0
  H  H3  1  0.25000000  0.12999181  0.98561304  1.0
  S  S4  1  0.25000000  0.47238614  -0.00025066  1.0
  S  S5  1  0.75000000  -0.00025066  0.47238614  1.0
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