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Cs2Pd2Cl7

Alexandria ALEX

Alex-ID: agm003319280 · Space group: Cmmm (#65)

Basic Information

Formula
Cs2Pd2Cl7
Alex-ID
agm003319280
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
350.00
ų
Cell a
4.6462
Å
Cell b
9.1900
Å
Cell c
9.1900
Å
α angle
116.88
°
β angle
90.27
°
γ angle
90.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Pd2Cl7
Cs
2.00 · 18.2%
Pd
2.00 · 18.2%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-1.3652
eV/atom
Corrected total energy
-35.8927
eV
Raw total energy
-35.8927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_295_spg12

Decomposition

Cs2PdCl5 PdCl2

Computed at

2022-01-22 07:45:30.742184

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003319280).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003319280
data_agm003319280
_cell_length_a     4.64618
_cell_length_b     9.18996
_cell_length_c     9.18996
_cell_angle_alpha  116.87573
_cell_angle_beta   90.26727
_cell_angle_gamma  90.26726
_cell_volume       349.99790
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.50000 0.22559 0.77441 1.00000
  Cs2 Cs 0.50000 0.77441 0.22559 1.00000
  Pd1 Pd 0.99333 0.74248 0.74248 1.00000
  Pd2 Pd 0.00667 0.25752 0.25752 1.00000
  Cl1 Cl 0.99351 0.58378 0.88301 1.00000
  Cl2 Cl 0.00649 0.11699 0.41622 1.00000
  Cl3 Cl 0.00649 0.41622 0.11699 1.00000
  Cl4 Cl 0.99351 0.88301 0.58378 1.00000
  Cl5 Cl 0.50776 0.31536 0.31536 1.00000
  Cl6 Cl 0.00000 0.00000 0.00000 1.00000
  Cl7 Cl 0.49224 0.68464 0.68464 1.00000
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