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Rb2Pd(IBr)2

Alexandria ALEX

Alex-ID: agm017805105 · Space group: Fmmm (#69)

Basic Information

Formula
Rb2Pd(IBr)2
Alex-ID
agm017805105
Elements
4
Sites
7
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
301.33
ų
Cell a
7.9675
Å
Cell b
7.6770
Å
Cell c
7.1015
Å
α angle
65.11
°
β angle
60.93
°
γ angle
53.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pd(IBr)2
Rb
2.00 · 28.6%
Pd
1.00 · 14.3%
I
2.00 · 28.6%
Br
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-1.0668
eV/atom
Corrected total energy
-21.0414
eV
Raw total energy
-21.0414
eV

Electronic Structure

Indirect band gap
1.1241
eV
Direct band gap
1.1688
eV
DOS at Fermi level
-0.0060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_49_spg12

Decomposition

PdI2 RbBr

Computed at

2025-04-17 14:06:06

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: agm017805105).

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 agm017805105
data_agm017805105
_cell_length_a     7.96755
_cell_length_b     7.67695
_cell_length_c     7.10152
_cell_angle_alpha  65.11320
_cell_angle_beta   60.93336
_cell_angle_gamma  53.95344
_cell_volume       301.32768
_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 0.75000 0.75000 0.75000 1.00000
  Rb2 Rb 0.25000 0.25000 0.25000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  I1 I 0.25293 0.74707 0.25293 1.00000
  I2 I 0.74707 0.25293 0.74707 1.00000
  Br1 Br 0.79288 0.79288 0.20712 1.00000
  Br2 Br 0.20712 0.20712 0.79288 1.00000
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