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TlPt2S3

Elasticity Data ELA

MP-ID: mp-9272 · Space group: P-3m1 (#164)

Basic Information

Formula
TlPt2S3
MP-ID
mp-9272
Elements
3
Sites
12
Density
8.5298
g/cm³
Volume
268.94
ų
Cell a
7.1438
Å
Cell b
7.1438
Å
Cell c
6.0852
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
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
14.32 6.1867 10.5 (1,0,-1,0)
14.56 6.0852 39.3 (0,0,0,1)
20.47 4.3383 19.2 (1,0,-1,1)
24.93 3.5719 11.4 (2,-1,-1,0)
28.86 3.0933 5.3 (2,-2,0,0)
28.86 3.0933 10.5 (2,0,-2,0)
28.99 3.0804 13.4 (2,-1,-1,1)
29.35 3.0426 8.6 (0,0,0,2)
32.47 2.7575 100.0 (2,0,-2,1)
32.80 2.7303 15.7 (1,0,-1,2)
38.50 2.3383 1.7 (3,-1,-2,0)
41.37 2.1827 7.2 (3,-1,-2,1)
41.64 2.1692 42.2 (2,0,-2,2)
43.90 2.0622 1.8 (3,0,-3,0)
44.68 2.0284 6.0 (0,0,0,3)
46.50 1.9531 3.7 (3,0,-3,1)
47.15 1.9275 3.8 (1,0,-1,3)
49.14 1.8541 9.9 (3,-1,-2,2)
51.15 1.7859 18.6 (4,-2,-2,0)
51.15 1.7859 9.3 (2,2,-4,0)
51.83 1.7638 3.5 (2,-1,-1,3)
53.47 1.7137 5.5 (4,-2,-2,1)
53.47 1.7137 2.7 (2,2,-4,1)
54.06 1.6962 13.6 (2,0,-2,3)
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Energy Properties

Formation Energy/atom
-0.69170
eV/atom
Energy/atom
-5.17936
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.5847
eV/atom
Volume/atom
22.41
ų
c/a Ratio
0.8518

Electronic Properties

Metallic
Non-metal
Band Gap
1.026
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
27.301
GPa
GVRH
15.986
GPa
Young's Modulus E
40.126
GPa
Poisson Ratio ν
0.255
Pugh Ratio K/G
1.708
Vickers Hardness Est.
2.411
GPa
Ductility
Ductile
Anisotropy
4.986
Lame λ
16.644
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.9860
Homogeneous Poisson ν
0.2550
Debye Temperature
160.5
K
Sound Velocity
1,520.7
m/s
Homogeneity
0.2550

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9272
Reference Citation

The crystal structure and related material properties of TlPt2S3 were obtained from the Materials Project database (MP-ID: mp-9272, 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_TlPt2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14374897
_cell_length_b   7.14374897
_cell_length_c   6.08520538
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000470
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPt2S3
_chemical_formula_sum   'Tl2 Pt4 S6'
_cell_volume   268.94174703
_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
  Tl  Tl0  1  0.66666700  0.33333300  0.62634094  1.0
  Tl  Tl1  1  0.33333300  0.66666700  0.37365906  1.0
  Pt  Pt2  1  0.00000000  -0.00000000  -0.00000000  1.0
  Pt  Pt3  1  0.00000000  0.50000000  -0.00000000  1.0
  Pt  Pt4  1  0.50000000  -0.00000000  -0.00000000  1.0
  Pt  Pt5  1  0.50000000  0.50000000  -0.00000000  1.0
  S  S6  1  0.83015156  0.16984844  0.19169458  1.0
  S  S7  1  0.83015156  0.66030311  0.19169458  1.0
  S  S8  1  0.33969689  0.16984844  0.19169458  1.0
  S  S9  1  0.66030311  0.83015156  0.80830542  1.0
  S  S10  1  0.16984844  0.83015156  0.80830542  1.0
  S  S11  1  0.16984844  0.33969689  0.80830542  1.0
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