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Cs2Pd(IBr)2

Alexandria ALEX

Alex-ID: agm017669835 · Space group: Fmmm (#69)

Basic Information

Formula
Cs2Pd(IBr)2
Alex-ID
agm017669835
Elements
4
Sites
7
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
339.37
ų
Cell a
7.4310
Å
Cell b
7.4310
Å
Cell c
7.9821
Å
α angle
64.28
°
β angle
115.72
°
γ angle
86.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Pd(IBr)2
Cs
2.00 · 28.6%
Pd
1.00 · 14.3%
I
2.00 · 28.6%
Br
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-1.1034
eV/atom
Corrected total energy
-21.0752
eV
Raw total energy
-21.0752
eV

Electronic Structure

Indirect band gap
1.2635
eV
Direct band gap
1.3055
eV
DOS at Fermi level
-0.0019
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_49_spg12

Decomposition

CsBr PdI2

Computed at

2025-04-17 14:08:17

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: agm017669835).

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 agm017669835
data_agm017669835
_cell_length_a     7.43102
_cell_length_b     7.43102
_cell_length_c     7.98214
_cell_angle_alpha  64.27948
_cell_angle_beta   115.72052
_cell_angle_gamma  86.06959
_cell_volume       339.36770
_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 0.75026 0.75026 0.50000 1.00000
  Cs2 Cs 0.24974 0.24974 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  I1 I 0.24384 0.24384 0.00000 1.00000
  I2 I 0.75616 0.75616 0.00000 1.00000
  Br1 Br 0.20242 0.79758 0.40431 1.00000
  Br2 Br 0.79758 0.20242 0.59569 1.00000
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