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RbPdBr5

Alexandria ALEX

Alex-ID: agm005779133 · Space group: Imm2 (#44)

Basic Information

Formula
RbPdBr5
Alex-ID
agm005779133
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
278.20
ų
Cell a
7.2771
Å
Cell b
7.4655
Å
Cell c
7.4655
Å
α angle
55.22
°
β angle
60.83
°
γ angle
60.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPdBr5
Rb
1.00 · 14.3%
Pd
1.00 · 14.3%
Br
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1897
eV/atom
Formation energy
-0.4930
eV/atom
Corrected total energy
-17.9759
eV
Raw total energy
-17.9759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
13.2693
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC5_798_spg44

Decomposition

Rb2PdBr6 PdBr2 Br

Computed at

2023-07-13 20:16:35.591806

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: agm005779133).

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 agm005779133
data_agm005779133
_cell_length_a     7.27715
_cell_length_b     7.46545
_cell_length_c     7.46545
_cell_angle_alpha  55.21873
_cell_angle_beta   60.83094
_cell_angle_gamma  60.83094
_cell_volume       278.20137
_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
  Rb1 Rb 0.87933 0.00000 0.00000 1.00000
  Pd1 Pd 0.61352 0.50000 0.50000 1.00000
  Br1 Br 0.84976 0.27746 0.27746 1.00000
  Br2 Br 0.96041 0.50000 0.50000 1.00000
  Br3 Br 0.40467 0.72254 0.72254 1.00000
  Br4 Br 0.41150 0.20745 0.79255 1.00000
  Br5 Br 0.41150 0.79255 0.20745 1.00000
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