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K2Pd(IBr2)2

Alexandria ALEX

Alex-ID: agm002155296 · Space group: C2/m (#12)

Basic Information

Formula
K2Pd(IBr2)2
Alex-ID
agm002155296
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.57
ų
Cell a
7.0744
Å
Cell b
7.0679
Å
Cell c
8.1843
Å
α angle
107.25
°
β angle
102.07
°
γ angle
114.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pd(IBr2)2
I
2.00 · 22.2%
K
2.00 · 22.2%
Br
4.00 · 44.4%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.8651
eV/atom
Corrected total energy
-24.9746
eV
Raw total energy
-24.9746
eV

Electronic Structure

Indirect band gap
0.9059
eV
Direct band gap
0.9379
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_23_spg12

Decomposition

K2PdBr4 I

Computed at

2018-06-06 04:26:48

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: agm002155296).

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 agm002155296
data_agm002155296
_cell_length_a     7.07444
_cell_length_b     7.06788
_cell_length_c     8.18430
_cell_angle_alpha  107.25405
_cell_angle_beta   102.06550
_cell_angle_gamma  114.51784
_cell_volume       328.57164
_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
  I1 I 0.02044 0.33911 0.36068 1.00000
  I2 I 0.97956 0.66089 0.63932 1.00000
  K1 K 0.45291 0.74252 0.19530 1.00000
  K2 K 0.54709 0.25748 0.80470 1.00000
  Br1 Br 0.95678 0.75338 0.16747 1.00000
  Br2 Br 0.04322 0.24662 0.83253 1.00000
  Br3 Br 0.41395 0.21085 0.16720 1.00000
  Br4 Br 0.58605 0.78915 0.83280 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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