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KPdBr

Alexandria ALEX

Alex-ID: agm003083327 · Space group: Cm (#8)

Basic Information

Formula
KPdBr
Alex-ID
agm003083327
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
193.49
ų
Cell a
14.7272
Å
Cell b
6.4620
Å
Cell c
6.4620
Å
α angle
136.28
°
β angle
145.73
°
γ angle
34.27
°

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
0.4827
eV/atom
Formation energy
-0.6826
eV/atom
Corrected total energy
-20.0312
eV
Raw total energy
-20.0312
eV

Electronic Structure

Indirect band gap
0.7470
eV
Direct band gap
0.8446
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1818_spg8

Decomposition

Pd KBr

Computed at

2015-05-12 01:47:19

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: agm003083327).

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 agm003083327
data_agm003083327
_cell_length_a     14.72721
_cell_length_b     6.46202
_cell_length_c     6.46202
_cell_angle_alpha  136.27903
_cell_angle_beta   145.72617
_cell_angle_gamma  34.27383
_cell_volume       193.48517
_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 0.69914 0.75836 0.24164 1.00000
  K2 K 0.07845 0.61757 0.38243 1.00000
  Br1 Br 0.36750 0.51103 0.48897 1.00000
  Br2 Br 0.74569 0.40553 0.59447 1.00000
  Pd1 Pd 0.05055 0.95444 0.04556 1.00000
  Pd2 Pd 0.22404 0.19377 0.80623 1.00000
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