Navigation

HEAS Data Platform · Materials Science Database

KPdBr

Alexandria ALEX

Alex-ID: agm003083356 · Space group: P6_3/mmc (#194)

Basic Information

Formula
KPdBr
Alex-ID
agm003083356
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
258.01
ų
Cell a
5.5325
Å
Cell b
5.5325
Å
Cell c
9.7336
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

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
0.6645
eV/atom
Formation energy
-0.5008
eV/atom
Corrected total energy
-18.9408
eV
Raw total energy
-18.9408
eV

Electronic Structure

Indirect band gap
0.5477
eV
Direct band gap
0.5607
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_698_spg194

Decomposition

Pd KBr

Computed at

2015-05-12 01:21:23

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: agm003083356).

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 agm003083356
data_agm003083356
_cell_length_a     5.53249
_cell_length_b     5.53249
_cell_length_c     9.73356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       258.01430
_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 0.33333 0.66667 0.25000 1.00000
  K2 K 0.66667 0.33333 0.75000 1.00000
  Br1 Br 0.00000 0.00000 0.25000 1.00000
  Br2 Br 0.00000 0.00000 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
Get direct link