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KPd(BrF4)2

Alexandria ALEX

Alex-ID: agm004875484 · Space group: C2/m (#12)

Basic Information

Formula
KPd(BrF4)2
Alex-ID
agm004875484
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.38
ų
Cell a
5.7457
Å
Cell b
6.2594
Å
Cell c
8.9038
Å
α angle
49.24
°
β angle
71.18
°
γ angle
62.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPd(BrF4)2
K
1.00 · 8.3%
Pd
1.00 · 8.3%
Br
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-1.5677
eV/atom
Corrected total energy
-39.8173
eV
Raw total energy
-39.8173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
6.9323
Total magnetisation
-0.1234
μB

Additional Information

Prototype ID

ABC2D8_560_spg12

Decomposition

KBrF4 PdF3 Br BrF3

Computed at

2022-12-20 07:58:55.215770

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: agm004875484).

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 agm004875484
data_agm004875484
_cell_length_a     5.74565
_cell_length_b     6.25937
_cell_length_c     8.90384
_cell_angle_alpha  49.24277
_cell_angle_beta   71.17673
_cell_angle_gamma  62.67972
_cell_volume       215.37802
_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
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.20148 0.44686 0.15018 1.00000
  Br2 Br 0.79852 0.55314 0.84982 1.00000
  F1 F 0.86939 0.67195 0.58928 1.00000
  F2 F 0.72006 0.44897 0.11092 1.00000
  F3 F 0.13061 0.32805 0.41072 1.00000
  F4 F 0.27994 0.55103 0.88908 1.00000
  F5 F 0.70309 0.92377 0.18779 1.00000
  F6 F 0.29691 0.07623 0.81221 1.00000
  F7 F 0.18535 0.92377 0.18779 1.00000
  F8 F 0.81465 0.07623 0.81221 1.00000
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