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KFe2PdCl8

Alexandria ALEX

Alex-ID: agm004876142 · Space group: C2/m (#12)

Basic Information

Formula
KFe2PdCl8
Alex-ID
agm004876142
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.06
ų
Cell a
6.7549
Å
Cell b
7.6940
Å
Cell c
8.9439
Å
α angle
61.31
°
β angle
67.81
°
γ angle
63.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KFe2PdCl8
K
1.00 · 8.3%
Fe
2.00 · 16.7%
Pd
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-1.2862
eV/atom
Corrected total energy
-48.6856
eV
Raw total energy
-48.6856
eV

Electronic Structure

Indirect band gap
0.2788
eV
Direct band gap
0.2788
eV
DOS at Fermi level
0.2648
Total magnetisation
8.9994
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

KFeCl4 Fe3Cl8 Pd PdCl2

Computed at

2022-12-23 12:24:10.047511

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: agm004876142).

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 agm004876142
data_agm004876142
_cell_length_a     6.75487
_cell_length_b     7.69400
_cell_length_c     8.94387
_cell_angle_alpha  61.30658
_cell_angle_beta   67.81331
_cell_angle_gamma  63.96182
_cell_volume       358.05934
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.31046 0.21919 0.15989 1.00000
  Fe2 Fe 0.68954 0.78081 0.84011 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.85804 0.64040 0.64352 1.00000
  Cl2 Cl 0.67307 0.54607 0.10779 1.00000
  Cl3 Cl 0.14196 0.35960 0.35648 1.00000
  Cl4 Cl 0.32693 0.45393 0.89221 1.00000
  Cl5 Cl 0.65302 0.99483 0.21221 1.00000
  Cl6 Cl 0.34698 0.00517 0.78779 1.00000
  Cl7 Cl 0.13993 0.99483 0.21221 1.00000
  Cl8 Cl 0.86007 0.00517 0.78779 1.00000
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