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KPdBr

Alexandria ALEX

Alex-ID: agm003083337 · Space group: Cm (#8)

Basic Information

Formula
KPdBr
Alex-ID
agm003083337
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
161.35
ų
Cell a
3.8370
Å
Cell b
3.8381
Å
Cell c
11.1087
Å
α angle
96.57
°
β angle
96.78
°
γ angle
88.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPdBr
K
2.00 · 33.3%
Br
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5022
eV/atom
Formation energy
-0.6630
eV/atom
Corrected total energy
-19.9140
eV
Raw total energy
-19.9140
eV

Electronic Structure

Indirect band gap
0.1598
eV
Direct band gap
0.3046
eV
DOS at Fermi level
0.0346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1878_spg107

Decomposition

Pd KBr

Computed at

2015-05-12 01:38:03

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: agm003083337).

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 agm003083337
data_agm003083337
_cell_length_a     3.83695
_cell_length_b     3.83806
_cell_length_c     11.10867
_cell_angle_alpha  96.56584
_cell_angle_beta   96.77827
_cell_angle_gamma  88.03003
_cell_volume       161.34617
_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 0.61023 0.11441 0.76619 1.00000
  K2 K 0.73453 0.23454 0.13488 1.00000
  Br1 Br 0.17011 0.67244 0.94538 1.00000
  Br2 Br 0.29155 0.78932 0.30680 1.00000
  Pd1 Pd 0.66081 0.15425 0.48425 1.00000
  Pd2 Pd 0.14344 0.63653 0.52788 1.00000
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