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ThS2

Elasticity Data ELA

MP-ID: mp-1146 · Space group: Pnma (#62)

Basic Information

Formula
ThS2
MP-ID
mp-1146
Elements
2
Sites
12
Density
7.2525
g/cm³
Volume
271.24
ų
Cell a
4.3061
Å
Cell b
7.2885
Å
Cell c
8.6424
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
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
20.55 4.3212 1.6 (0,0,2)
23.08 3.8542 29.5 (1,0,1)
23.08 3.8542 29.5 (1,0,-1)
23.94 3.7170 57.1 (0,1,2)
23.94 3.7170 57.1 (0,1,-2)
24.43 3.6443 54.8 (0,2,0)
26.15 3.4072 100.0 (1,1,1)
31.80 2.8137 4.8 (1,1,2)
31.80 2.8137 1.6 (1,1,-2)
32.13 2.7858 1.2 (0,2,2)
32.13 2.7858 1.2 (0,2,-2)
32.18 2.7818 2.6 (1,2,0)
33.45 2.6791 1.8 (0,1,3)
33.85 2.6480 80.8 (1,2,1)
37.56 2.3944 20.9 (1,0,3)
37.56 2.3944 20.9 (1,0,-3)
39.62 2.2748 17.3 (1,1,3)
39.62 2.2748 8.6 (1,-1,-3)
39.62 2.2748 8.6 (1,1,-3)
41.81 2.1606 20.9 (0,0,4)
41.96 2.1531 28.9 (2,0,0)
42.70 2.1177 20.6 (0,3,2)
42.70 2.1177 20.6 (0,3,-2)
44.06 2.0553 9.0 (1,3,1)
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Energy Properties

Formation Energy/atom
-2.28481
eV/atom
Energy/atom
-32.13259
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.1326
eV/atom
Volume/atom
22.60
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.034
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
90.460
GPa
GVRH
33.237
GPa
Young's Modulus E
88.831
GPa
Poisson Ratio ν
0.336
Pugh Ratio K/G
2.722
Vickers Hardness Est.
1.813
GPa
Ductility
Brittle
Anisotropy
0.525
Lame λ
68.302
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5250
Homogeneous Poisson ν
0.3360
Debye Temperature
421.2
K
Sound Velocity
2,402.5
m/s
Homogeneity
0.3360

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1146
Reference Citation

The crystal structure and related material properties of ThS2 were obtained from the Materials Project database (MP-ID: mp-1146, 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_ThS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30612083
_cell_length_b   7.28851418
_cell_length_c   8.64238571
_cell_angle_alpha   89.99998771
_cell_angle_beta   89.99998122
_cell_angle_gamma   89.99999963
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThS2
_chemical_formula_sum   'Th4 S8'
_cell_volume   271.24320043
_cell_formula_units_Z   4
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
  Th  Th0  1  0.75000022  0.75058931  0.88269252  1.0
  Th  Th1  1  0.24999976  0.24941039  0.11730774  1.0
  Th  Th2  1  0.74999982  0.25058931  0.61730715  1.0
  Th  Th3  1  0.25000023  0.74940982  0.38269292  1.0
  S  S4  1  0.74999995  0.13952923  0.92935357  1.0
  S  S5  1  0.25000001  0.86046613  0.07064958  1.0
  S  S6  1  0.75000001  0.63952936  0.57064625  1.0
  S  S7  1  0.25000000  0.36046561  0.42935102  1.0
  S  S8  1  0.75000008  0.02795910  0.33522123  1.0
  S  S9  1  0.24999994  0.97204604  0.66477954  1.0
  S  S10  1  0.74999993  0.52795995  0.16477891  1.0
  S  S11  1  0.25000006  0.47204575  0.83522057  1.0
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