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Cs5Pd(BrO)2

Alexandria ALEX

Alex-ID: agm033102086 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Cs5Pd(BrO)2
Alex-ID
agm033102086
Elements
4
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
726.89
ų
Cell a
6.0229
Å
Cell b
8.0437
Å
Cell c
15.0040
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Pd(BrO)2
Cs
10.00 · 50.0%
Pd
2.00 · 10.0%
Br
4.00 · 20.0%
O
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.3875
eV/atom
Corrected total energy
-73.2243
eV
Raw total energy
-70.4151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
12.2337
Total magnetisation
2.0129
μB

Additional Information

Prototype ID

AB2C2D5_19_spg55

Decomposition

Cs6Br4O Cs3BrO Cs4(PdO2)3 Pd

Computed at

2025-01-28 14:01:38

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: agm033102086).

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 agm033102086
data_agm033102086
_cell_length_a     6.02294
_cell_length_b     8.04369
_cell_length_c     15.00399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       726.89361
_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 0.00000 0.32377 0.09637 1.00000
  Cs2 Cs 0.00000 0.17623 0.59637 1.00000
  Cs3 Cs 0.50000 0.62880 0.22534 1.00000
  Cs4 Cs 0.50000 0.50000 0.50000 1.00000
  Cs5 Cs 0.00000 0.67623 0.90363 1.00000
  Cs6 Cs 0.00000 0.82377 0.40363 1.00000
  Cs7 Cs 0.50000 0.87120 0.72534 1.00000
  Cs8 Cs 0.50000 0.37120 0.77466 1.00000
  Cs9 Cs 0.50000 0.12880 0.27466 1.00000
  Cs10 Cs 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.00000 0.61711 0.65345 1.00000
  Br2 Br 0.00000 0.38289 0.34655 1.00000
  Br3 Br 0.00000 0.11711 0.84655 1.00000
  Br4 Br 0.00000 0.88289 0.15345 1.00000
  O1 O 0.50000 0.66109 0.90013 1.00000
  O2 O 0.50000 0.83891 0.40013 1.00000
  O3 O 0.50000 0.16109 0.59987 1.00000
  O4 O 0.50000 0.33891 0.09987 1.00000
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