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K2PdBr4

Alexandria ALEX

Alex-ID: agm003258564 · Space group: P4/mmm (#123)

Basic Information

Formula
K2PdBr4
Alex-ID
agm003258564
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
249.12
ų
Cell a
7.5220
Å
Cell b
7.5220
Å
Cell c
4.4030
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PdBr4
K
2.00 · 28.6%
Pd
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-1.1613
eV/atom
Corrected total energy
-22.2176
eV
Raw total energy
-22.2176
eV

Electronic Structure

Indirect band gap
1.1168
eV
Direct band gap
1.1431
eV
DOS at Fermi level
-0.0125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_17_spg123

Decomposition

K2PdBr4

Computed at

2021-12-03 06:21:57.861341

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: agm003258564).

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 agm003258564
data_agm003258564
_cell_length_a     7.52199
_cell_length_b     7.52199
_cell_length_c     4.40301
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.12405
_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 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.76722 0.76722 0.00000 1.00000
  Br2 Br 0.23278 0.23278 0.00000 1.00000
  Br3 Br 0.23278 0.76722 0.00000 1.00000
  Br4 Br 0.76722 0.23278 0.00000 1.00000
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