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KAg2PdBr6

Alexandria ALEX

Alex-ID: agm004955152 · Space group: P1 (#1)

Basic Information

Formula
KAg2PdBr6
Alex-ID
agm004955152
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
305.69
ų
Cell a
7.2293
Å
Cell b
7.0717
Å
Cell c
7.6681
Å
α angle
61.85
°
β angle
67.60
°
γ angle
65.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAg2PdBr6
K
1.00 · 10.0%
Ag
2.00 · 20.0%
Pd
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.5386
eV/atom
Corrected total energy
-27.4211
eV
Raw total energy
-27.4211
eV

Electronic Structure

Indirect band gap
0.2372
eV
Direct band gap
0.3268
eV
DOS at Fermi level
2.0233
Total magnetisation
1.0046
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

K2PdBr6 AgBr PdBr2

Computed at

2023-01-12 17:35:32.321692

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: agm004955152).

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 agm004955152
data_agm004955152
_cell_length_a     7.22930
_cell_length_b     7.07173
_cell_length_c     7.66810
_cell_angle_alpha  61.85180
_cell_angle_beta   67.60030
_cell_angle_gamma  65.32417
_cell_volume       305.68766
_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 0.82141 0.81129 0.56243 1.00000
  Ag1 Ag 0.54721 0.53728 0.41978 1.00000
  Ag2 Ag 0.00477 0.97361 0.97041 1.00000
  Pd1 Pd 0.32833 0.32529 0.01863 1.00000
  Br1 Br 0.54447 0.28432 0.23543 1.00000
  Br2 Br 0.27458 0.94342 0.24418 1.00000
  Br3 Br 0.95498 0.56625 0.23081 1.00000
  Br4 Br 0.36335 0.70769 0.76846 1.00000
  Br5 Br 0.69053 0.16973 0.76550 1.00000
  Br6 Br 0.13198 0.34272 0.79956 1.00000
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