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Rb2Pd3S4

Elasticity Data ELA

MP-ID: mp-11695 · Space group: Fmmm (#69)

Basic Information

Formula
Rb2Pd3S4
MP-ID
mp-11695
Elements
3
Sites
9
Density
4.5689
g/cm³
Volume
224.77
ų
Cell a
6.1636
Å
Cell b
6.1636
Å
Cell c
7.4434
Å
α Angle
102.40
°
β Angle
102.40
°
γ Angle
118.76
°
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
13.12 6.7495 100.0 (0,0,1)
17.68 5.0164 3.1 (1,0,0)
17.68 5.0164 3.1 (0,1,0)
17.68 5.0160 3.1 (1,0,-1)
17.68 5.0160 3.1 (0,1,-1)
21.30 4.1705 15.5 (1,-1,-1)
21.30 4.1705 15.5 (1,-1,1)
25.76 3.4578 15.9 (1,0,1)
25.76 3.4578 15.9 (0,1,1)
25.77 3.4575 15.9 (1,0,-2)
25.77 3.4574 15.9 (0,1,-2)
26.41 3.3747 1.5 (0,0,2)
28.43 3.1392 8.5 (1,1,-1)
29.74 3.0039 1.4 (2,-1,0)
29.74 3.0039 1.4 (1,-2,0)
29.74 3.0038 1.4 (2,-1,-1)
29.74 3.0038 1.4 (1,-2,1)
31.42 2.8473 4.0 (1,-1,-2)
31.42 2.8473 4.0 (1,-1,2)
31.43 2.8465 4.1 (1,1,0)
31.43 2.8462 4.1 (1,1,-2)
33.16 2.7016 25.6 (2,0,-1)
33.16 2.7015 25.6 (0,2,-1)
33.80 2.6521 25.0 (2,-2,0)
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Energy Properties

Formation Energy/atom
-0.95105
eV/atom
Energy/atom
-4.73441
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.1728
eV/atom
Volume/atom
24.97
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.185
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
18.720
GPa
GVRH
7.235
GPa
Young's Modulus E
19.228
GPa
Poisson Ratio ν
0.329
Pugh Ratio K/G
2.587
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
3.024
Lame λ
13.897
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
3.0240
Homogeneous Poisson ν
0.3290
Debye Temperature
160.0
K
Sound Velocity
1,410.8
m/s
Homogeneity
0.3290

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-11695
Reference Citation

The crystal structure and related material properties of Rb2Pd3S4 were obtained from the Materials Project database (MP-ID: mp-11695, 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_Rb2Pd3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16363254
_cell_length_b   6.16356786
_cell_length_c   7.44338529
_cell_angle_alpha   102.39982513
_cell_angle_beta   102.40034334
_cell_angle_gamma   118.76404967
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2Pd3S4
_chemical_formula_sum   'Rb2 Pd3 S4'
_cell_volume   224.77253878
_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
  Rb  Rb0  1  0.84154989  0.84154997  0.68311018  1.0
  Rb  Rb1  1  0.15845011  0.15845003  0.31688982  1.0
  Pd  Pd2  1  0.50000000  -0.00000000  -0.00000000  1.0
  Pd  Pd3  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd4  1  0.00000000  0.50000000  0.00000000  1.0
  S  S5  1  0.21827839  0.55444134  0.77270607  1.0
  S  S6  1  0.44555572  0.78171794  0.22729390  1.0
  S  S7  1  0.55444428  0.21828206  0.77270610  1.0
  S  S8  1  0.78172161  0.44555866  0.22729393  1.0
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