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Cs2Pt3S4

Elasticity Data ELA

MP-ID: mp-13992 · Space group: Fmmm (#69)

Basic Information

Formula
Cs2Pt3S4
MP-ID
mp-13992
Elements
3
Sites
9
Density
6.5942
g/cm³
Volume
246.61
ų
Cell a
6.3777
Å
Cell b
6.3777
Å
Cell c
7.6551
Å
α Angle
102.35
°
β Angle
102.35
°
γ Angle
119.11
°
Space Group
Fmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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
12.76 6.9395 100.0 (0,0,1)
17.15 5.1710 7.7 (1,0,0)
20.61 4.3096 23.7 (1,-1,1)
25.02 3.5594 56.5 (1,0,1)
25.67 3.4697 4.9 (0,0,2)
27.60 3.2317 2.8 (1,1,-1)
30.46 2.9343 10.3 (1,-1,2)
30.51 2.9296 6.3 (1,1,-2)
32.13 2.7861 50.4 (2,0,-1)
32.57 2.7492 24.6 (2,-2,0)
34.15 2.6254 36.3 (2,-1,1)
34.70 2.5855 30.4 (2,0,0)
35.11 2.5559 14.8 (2,-2,1)
36.15 2.4846 1.1 (1,0,2)
38.05 2.3648 13.6 (1,1,-3)
38.94 2.3132 13.3 (0,0,3)
41.57 2.1724 8.4 (0,2,1)
41.57 2.1724 8.4 (2,0,-3)
41.93 2.1548 8.0 (2,-2,2)
43.21 2.0936 6.2 (2,-1,2)
45.23 2.0047 3.0 (1,-3,0)
45.23 2.0047 3.0 (3,-1,-2)
47.27 1.9230 10.2 (2,1,0)
47.91 1.8987 4.9 (2,-3,-1)
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Energy Properties

Formation Energy/atom
-0.88225
eV/atom
Energy/atom
-27.19516
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.1952
eV/atom
Volume/atom
27.40
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.639
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
20.277
GPa
GVRH
6.760
GPa
Young's Modulus E
18.252
GPa
Poisson Ratio ν
0.350
Pugh Ratio K/G
3.000
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
6.625
Lame λ
15.770
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
6.6250
Homogeneous Poisson ν
0.3500
Debye Temperature
124.9
K
Sound Velocity
1,138.4
m/s
Homogeneity
0.3500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-13992
Reference Citation

The crystal structure and related material properties of Cs2Pt3S4 were obtained from the Materials Project database (MP-ID: mp-13992, 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_Cs2Pt3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37772788
_cell_length_b   6.37772917
_cell_length_c   7.65505727
_cell_angle_alpha   102.35176623
_cell_angle_beta   102.35176119
_cell_angle_gamma   119.11008534
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2Pt3S4
_chemical_formula_sum   'Cs2 Pt3 S4'
_cell_volume   246.61196465
_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
  Cs  Cs0  1  0.65408657  0.65408657  0.30817414  1.0
  Cs  Cs1  1  0.34591343  0.34591343  0.69182586  1.0
  Pt  Pt2  1  0.50000000  -0.00000000  -0.00000000  1.0
  Pt  Pt3  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Pt  Pt4  1  -0.00000000  0.50000000  -0.00000000  1.0
  S  S5  1  0.72619788  0.06206771  0.78826659  1.0
  S  S6  1  0.06206771  0.72619788  0.78826659  1.0
  S  S7  1  0.27380212  0.93793229  0.21173341  1.0
  S  S8  1  0.93793229  0.27380212  0.21173341  1.0
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