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PdS2

Elasticity Data ELA

MP-ID: mp-13682 · Space group: Pbca (#61)

Basic Information

Formula
PdS2
MP-ID
mp-13682
Elements
2
Sites
12
Density
4.7110
g/cm³
Volume
240.46
ų
Cell a
5.4830
Å
Cell b
5.5654
Å
Cell c
7.8802
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbca
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
22.57 3.9401 100.0 (0,0,2)
25.45 3.4996 69.3 (1,1,1)
27.88 3.1996 6.5 (1,0,2)
32.17 2.7827 26.9 (0,2,0)
32.27 2.7739 5.8 (1,1,2)
32.66 2.7415 27.8 (2,0,0)
34.17 2.6239 3.0 (0,2,1)
36.54 2.4593 4.3 (2,1,0)
38.02 2.3668 5.5 (1,2,1)
38.34 2.3476 2.4 (2,1,1)
39.65 2.2730 27.3 (0,2,2)
40.07 2.2504 27.7 (2,0,2)
41.43 2.1797 40.0 (1,1,3)
43.37 2.0863 1.5 (2,1,2)
46.07 1.9701 4.7 (0,0,4)
46.50 1.9529 16.1 (2,2,0)
47.61 1.9101 4.6 (0,2,3)
49.14 1.8540 1.4 (1,0,4)
50.86 1.7953 4.2 (2,1,3)
51.99 1.7590 1.6 (1,1,4)
52.28 1.7498 22.1 (2,2,2)
53.42 1.7151 28.7 (1,3,1)
54.08 1.6957 25.7 (3,1,1)
55.42 1.6580 1.7 (3,0,2)
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Energy Properties

Formation Energy/atom
-0.33832
eV/atom
Energy/atom
-13.34782
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.3478
eV/atom
Volume/atom
20.04
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.419
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
21.582
GPa
GVRH
16.515
GPa
Young's Modulus E
39.476
GPa
Poisson Ratio ν
0.195
Pugh Ratio K/G
1.307
Vickers Hardness Est.
4.543
GPa
Ductility
Ductile
Anisotropy
72.651
Lame λ
10.572
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
72.6510
Homogeneous Poisson ν
0.1950
Debye Temperature
226.4
K
Sound Velocity
2,066.0
m/s
Homogeneity
0.1950

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-13682
Reference Citation

The crystal structure and related material properties of PdS2 were obtained from the Materials Project database (MP-ID: mp-13682, 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_PdS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48297086
_cell_length_b   5.56536307
_cell_length_c   7.88021863
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdS2
_chemical_formula_sum   'Pd4 S8'
_cell_volume   240.46269291
_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
  Pd  Pd0  1  0.50000000  0.00000000  0.50000000  1.0
  Pd  Pd1  1  -0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd2  1  0.50000000  0.50000000  -0.00000000  1.0
  Pd  Pd3  1  -0.00000000  0.00000000  -0.00000000  1.0
  S  S4  1  0.60477143  0.11041335  0.07829600  1.0
  S  S5  1  0.10477143  0.38958665  0.92170400  1.0
  S  S6  1  0.39522857  0.61041335  0.42170400  1.0
  S  S7  1  0.89522857  0.88958665  0.57829600  1.0
  S  S8  1  0.10477143  0.11041335  0.42170400  1.0
  S  S9  1  0.60477143  0.38958665  0.57829600  1.0
  S  S10  1  0.89522857  0.61041335  0.07829600  1.0
  S  S11  1  0.39522857  0.88958665  0.92170400  1.0
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