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HEAS Data Platform · Materials Science Database

Th2S5

Elasticity Data ELA

MP-ID: mp-1666 · Space group: Pbcn (#60)

Basic Information

Formula
Th2S5
MP-ID
mp-1666
Elements
2
Sites
28
Density
6.9025
g/cm³
Volume
600.85
ų
Cell a
7.6467
Å
Cell b
7.6839
Å
Cell c
10.2262
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbcn
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
17.34 5.1131 5.5 (0,0,2)
23.15 3.8419 30.9 (0,2,0)
23.27 3.8234 30.7 (2,0,0)
23.93 3.7193 100.0 (1,1,2)
25.95 3.4330 2.9 (1,2,0)
27.40 3.2545 1.4 (1,2,1)
27.48 3.2460 2.5 (2,1,1)
29.07 3.0715 1.6 (0,2,2)
29.16 3.0620 1.6 (2,0,2)
30.99 2.8855 4.4 (1,1,3)
31.45 2.8444 2.4 (2,1,2)
33.05 2.7101 36.8 (2,2,0)
34.23 2.6196 2.1 (2,2,1)
35.10 2.5566 16.0 (0,0,4)
36.32 2.4732 1.9 (3,0,1)
37.56 2.3945 4.8 (2,2,2)
38.08 2.3629 1.5 (1,3,1)
38.23 2.3543 1.4 (3,1,1)
38.95 2.3122 13.7 (1,1,4)
39.34 2.2900 4.2 (0,3,2)
41.15 2.1938 39.4 (1,3,2)
41.28 2.1868 40.3 (3,1,2)
42.47 2.1284 13.8 (0,2,4)
42.54 2.1252 13.8 (2,0,4)
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Energy Properties

Formation Energy/atom
-1.98939
eV/atom
Energy/atom
-28.72092
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.7209
eV/atom
Volume/atom
21.46
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.751
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
96.675
GPa
GVRH
47.098
GPa
Young's Modulus E
121.554
GPa
Poisson Ratio ν
0.290
Pugh Ratio K/G
2.053
Vickers Hardness Est.
5.210
GPa
Ductility
Brittle
Anisotropy
0.216
Lame λ
65.276
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.714
Element Family
Metalloid-Nonmetal
Solute Fraction
0.286
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2160
Homogeneous Poisson ν
0.2900
Debye Temperature
491.1
K
Sound Velocity
2,914.2
m/s
Homogeneity
0.2900

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1666
Reference Citation

The crystal structure and related material properties of Th2S5 were obtained from the Materials Project database (MP-ID: mp-1666, 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_Th2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64669280
_cell_length_b   7.68385843
_cell_length_c   10.22618131
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2S5
_chemical_formula_sum   'Th8 S20'
_cell_volume   600.85058211
_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  0.76784626  0.02018159  0.85399254  1.0
  Th  Th1  1  0.26784626  0.97981841  0.64600746  1.0
  Th  Th2  1  0.73215374  0.52018159  0.64600746  1.0
  Th  Th3  1  0.23215374  0.47981841  0.85399254  1.0
  Th  Th4  1  0.23215374  0.97981841  0.14600746  1.0
  Th  Th5  1  0.73215374  0.02018159  0.35399254  1.0
  Th  Th6  1  0.26784626  0.47981841  0.35399254  1.0
  Th  Th7  1  0.76784626  0.52018159  0.14600746  1.0
  S  S8  1  0.00000000  0.75000000  0.75146869  1.0
  S  S9  1  0.50000000  0.25000000  0.74853131  1.0
  S  S10  1  0.00000000  0.25000000  0.24853131  1.0
  S  S11  1  0.50000000  0.75000000  0.25146869  1.0
  S  S12  1  0.63809252  0.38902109  0.39179506  1.0
  S  S13  1  0.13809252  0.61097891  0.10820494  1.0
  S  S14  1  0.86190748  0.88902109  0.10820494  1.0
  S  S15  1  0.36190748  0.11097991  0.39179506  1.0
  S  S16  1  0.36190748  0.61097891  0.60820494  1.0
  S  S17  1  0.86190748  0.38902109  0.89179506  1.0
  S  S18  1  0.13809252  0.11097991  0.89179506  1.0
  S  S19  1  0.63809252  0.88902109  0.60820494  1.0
  S  S20  1  0.09756038  0.84894880  0.39830681  1.0
  S  S21  1  0.59756038  0.15105120  0.10169319  1.0
  S  S22  1  0.40243962  0.34894880  0.10169319  1.0
  S  S23  1  0.90243962  0.65105120  0.39830681  1.0
  S  S24  1  0.90243962  0.15105120  0.60169319  1.0
  S  S25  1  0.40243962  0.84894880  0.89830681  1.0
  S  S26  1  0.59756038  0.65105120  0.89830681  1.0
  S  S27  1  0.09756038  0.34894880  0.60169319  1.0
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