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K6Pd3(Br2Cl)4

Alexandria ALEX

Alex-ID: agm008705451 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
K6Pd3(Br2Cl)4
Alex-ID
agm008705451
Elements
4
Sites
21
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
708.56
ų
Cell a
16.0527
Å
Cell b
16.0527
Å
Cell c
4.3296
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6Pd3(Br2Cl)4
K
6.00 · 28.6%
Pd
3.00 · 14.3%
Br
8.00 · 38.1%
Cl
4.00 · 19.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.3442
eV/atom
Corrected total energy
-68.8173
eV
Raw total energy
-68.8173
eV

Electronic Structure

Indirect band gap
1.1955
eV
Direct band gap
1.1955
eV
DOS at Fermi level
-0.0233
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C6D8_0_spg38

Decomposition

K2PdCl4 K2PdBr4

Computed at

2024-12-10 16:03:03

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: agm008705451).

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 agm008705451
data_agm008705451
_cell_length_a     16.05267
_cell_length_b     16.05267
_cell_length_c     4.32963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.57381
_cell_volume       708.55919
_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 0.83163 0.67163 0.00000 1.00000
  K2 K 0.16827 0.33292 0.00000 1.00000
  K3 K 0.49195 0.00192 0.00000 1.00000
  K4 K 0.67163 0.83163 0.00000 1.00000
  K5 K 0.00192 0.49195 0.00000 1.00000
  K6 K 0.33292 0.16827 0.00000 1.00000
  Pd1 Pd 0.00158 0.00158 0.50000 1.00000
  Pd2 Pd 0.33219 0.66324 0.50000 1.00000
  Pd3 Pd 0.66324 0.33219 0.50000 1.00000
  Br1 Br 0.55821 0.89147 0.50000 1.00000
  Br2 Br 0.89147 0.55821 0.50000 1.00000
  Br3 Br 0.58379 0.41658 0.50000 1.00000
  Br4 Br 0.91982 0.08330 0.50000 1.00000
  Br5 Br 0.24884 0.74355 0.50000 1.00000
  Br6 Br 0.41658 0.58379 0.50000 1.00000
  Br7 Br 0.74355 0.24884 0.50000 1.00000
  Br8 Br 0.08330 0.91982 0.50000 1.00000
  Cl1 Cl 0.78514 0.78514 0.50000 1.00000
  Cl2 Cl 0.11558 0.44486 0.50000 1.00000
  Cl3 Cl 0.44486 0.11558 0.50000 1.00000
  Cl4 Cl 0.21740 0.21740 0.50000 1.00000
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