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RePdBr6

Alexandria ALEX

Alex-ID: agm005791510 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RePdBr6
Alex-ID
agm005791510
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.10
ų
Cell a
6.7806
Å
Cell b
6.7806
Å
Cell c
8.8537
Å
α angle
111.69
°
β angle
111.69
°
γ angle
111.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RePdBr6
Re
1.00 · 12.5%
Pd
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2369
eV/atom
Corrected total energy
-29.5731
eV
Raw total energy
-29.5731
eV

Electronic Structure

Indirect band gap
0.2494
eV
Direct band gap
0.4509
eV
DOS at Fermi level
0.6100
Total magnetisation
3.0133
μB

Additional Information

Prototype ID

ABC6_312_spg12

Decomposition

RePdBr6

Computed at

2023-07-24 17:36:00.044901

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: agm005791510).

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 agm005791510
data_agm005791510
_cell_length_a     6.78061
_cell_length_b     6.78061
_cell_length_c     8.85374
_cell_angle_alpha  111.68612
_cell_angle_beta   111.68612
_cell_angle_gamma  111.61956
_cell_volume       285.10269
_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
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.66466 0.97276 0.73457 1.00000
  Br2 Br 0.97276 0.66466 0.73457 1.00000
  Br3 Br 0.02724 0.33534 0.26543 1.00000
  Br4 Br 0.33534 0.02724 0.26543 1.00000
  Br5 Br 0.38513 0.38513 0.70623 1.00000
  Br6 Br 0.61487 0.61487 0.29377 1.00000
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