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CsPdBr5

Alexandria ALEX

Alex-ID: agm005779168 · Space group: Imm2 (#44)

Basic Information

Formula
CsPdBr5
Alex-ID
agm005779168
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
333.50
ų
Cell a
6.9997
Å
Cell b
8.0489
Å
Cell c
8.0489
Å
α angle
57.94
°
β angle
64.23
°
γ angle
64.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPdBr5
Cs
1.00 · 14.3%
Pd
1.00 · 14.3%
Br
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1676
eV/atom
Formation energy
-0.5386
eV/atom
Corrected total energy
-18.1835
eV
Raw total energy
-18.1835
eV

Electronic Structure

Indirect band gap
0.2177
eV
Direct band gap
0.2865
eV
DOS at Fermi level
3.6615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_489_spg71

Decomposition

Cs2PdBr6 PdBr2 Br

Computed at

2023-07-13 20:31:42.080934

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: agm005779168).

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 agm005779168
data_agm005779168
_cell_length_a     6.99966
_cell_length_b     8.04894
_cell_length_c     8.04894
_cell_angle_alpha  57.94272
_cell_angle_beta   64.22625
_cell_angle_gamma  64.22625
_cell_volume       333.49874
_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
  Cs1 Cs 0.98814 0.00000 0.00000 1.00000
  Pd1 Pd 0.56562 0.50000 0.50000 1.00000
  Br1 Br 0.73793 0.30107 0.30107 1.00000
  Br2 Br 0.91253 0.50000 0.50000 1.00000
  Br3 Br 0.34007 0.69893 0.69893 1.00000
  Br4 Br 0.49320 0.17273 0.82727 1.00000
  Br5 Br 0.49320 0.82727 0.17273 1.00000
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