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CsFe2PdCl8

Alexandria ALEX

Alex-ID: agm004876141 · Space group: C2/m (#12)

Basic Information

Formula
CsFe2PdCl8
Alex-ID
agm004876141
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.83
ų
Cell a
6.7825
Å
Cell b
7.7347
Å
Cell c
9.2865
Å
α angle
64.16
°
β angle
68.58
°
γ angle
63.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsFe2PdCl8
Cs
1.00 · 8.3%
Fe
2.00 · 16.7%
Pd
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-1.3181
eV/atom
Corrected total energy
-48.8225
eV
Raw total energy
-48.8225
eV

Electronic Structure

Indirect band gap
0.3228
eV
Direct band gap
0.3299
eV
DOS at Fermi level
0.1252
Total magnetisation
8.9995
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

CsFeCl4 Fe3Cl8 Pd PdCl2

Computed at

2022-12-23 07:57:14.033605

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: agm004876141).

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 agm004876141
data_agm004876141
_cell_length_a     6.78253
_cell_length_b     7.73467
_cell_length_c     9.28648
_cell_angle_alpha  64.15659
_cell_angle_beta   68.58115
_cell_angle_gamma  63.99500
_cell_volume       384.82936
_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 0.50000 0.50000 1.00000
  Fe1 Fe 0.31137 0.21557 0.16169 1.00000
  Fe2 Fe 0.68863 0.78443 0.83831 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.85346 0.65412 0.63895 1.00000
  Cl2 Cl 0.68062 0.55568 0.08307 1.00000
  Cl3 Cl 0.14654 0.34588 0.36105 1.00000
  Cl4 Cl 0.31938 0.44432 0.91693 1.00000
  Cl5 Cl 0.65680 0.99921 0.20225 1.00000
  Cl6 Cl 0.34320 0.00079 0.79775 1.00000
  Cl7 Cl 0.14175 0.99921 0.20225 1.00000
  Cl8 Cl 0.85825 0.00079 0.79775 1.00000
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