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Cs2Pd3Se4

Elasticity Data ELA

MP-ID: mp-11694 · Space group: Fmmm (#69)

Basic Information

Formula
Cs2Pd3Se4
MP-ID
mp-11694
Elements
3
Sites
9
Density
5.6091
g/cm³
Volume
266.71
ų
Cell a
6.4757
Å
Cell b
6.4757
Å
Cell c
7.9857
Å
α Angle
102.03
°
β Angle
102.03
°
γ Angle
119.10
°
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
12.16 7.2787 100.0 (0,0,1)
16.81 5.2748 4.0 (1,0,-1)
16.81 5.2748 4.0 (0,1,-1)
16.81 5.2735 4.0 (1,0,0)
16.81 5.2734 4.0 (0,1,0)
20.05 4.4296 19.9 (1,-1,-1)
20.05 4.4296 19.9 (1,-1,1)
24.16 3.6842 19.1 (1,0,-2)
24.16 3.6842 19.1 (0,1,-2)
24.17 3.6828 19.1 (1,0,1)
24.17 3.6828 19.1 (0,1,1)
24.46 3.6393 6.6 (0,0,2)
27.17 3.2820 39.6 (1,1,-1)
28.24 3.1604 13.0 (2,-1,-1)
28.24 3.1604 13.0 (1,-2,1)
28.24 3.1601 13.0 (2,-1,0)
28.24 3.1601 13.0 (1,-2,0)
29.29 3.0487 3.3 (1,-1,-2)
29.29 3.0487 3.3 (1,-1,2)
29.86 2.9924 2.9 (1,1,-2)
29.87 2.9914 2.9 (1,1,0)
31.62 2.8293 21.3 (2,0,-1)
31.62 2.8293 21.3 (0,2,-1)
32.07 2.7912 21.7 (2,-2,0)
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Energy Properties

Formation Energy/atom
-0.95101
eV/atom
Energy/atom
-4.43315
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.4573
eV/atom
Volume/atom
29.63
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.987
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
15.031
GPa
GVRH
5.749
GPa
Young's Modulus E
15.297
GPa
Poisson Ratio ν
0.330
Pugh Ratio K/G
2.615
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
4.829
Lame λ
11.198
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 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
4.8290
Homogeneous Poisson ν
0.3300
Debye Temperature
154.3
K
Sound Velocity
1,135.3
m/s
Homogeneity
0.3300

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-11694
Reference Citation

The crystal structure and related material properties of Cs2Pd3Se4 were obtained from the Materials Project database (MP-ID: mp-11694, 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_Cs2Pd3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47570604
_cell_length_b   6.47568257
_cell_length_c   7.98569785
_cell_angle_alpha   102.03435584
_cell_angle_beta   102.03454916
_cell_angle_gamma   119.09523038
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2Pd3Se4
_chemical_formula_sum   'Cs2 Pd3 Se4'
_cell_volume   266.71164612
_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  0.65379905  0.65379905  0.30766439  1.0
  Cs  Cs1  1  0.34620095  0.34620095  0.69233561  1.0
  Pd  Pd2  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Pd  Pd3  1  0.50000000  -0.00000000  -0.00000000  1.0
  Pd  Pd4  1  -0.00000000  0.50000000  -0.00000000  1.0
  Se  Se5  1  0.05687305  0.72128612  0.77818878  1.0
  Se  Se6  1  0.94312695  0.27871388  0.22181122  1.0
  Se  Se7  1  0.27871488  0.94312795  0.22181122  1.0
  Se  Se8  1  0.72128512  0.05687205  0.77818878  1.0
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