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Pd2I6Br

Alexandria ALEX

Alex-ID: agm005689274 · Space group: P-1 (#2)

Basic Information

Formula
Pd2I6Br
Alex-ID
agm005689274
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
417.49
ų
Cell a
4.8080
Å
Cell b
9.8897
Å
Cell c
10.8839
Å
α angle
95.98
°
β angle
104.77
°
γ angle
119.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd2I6Br
Pd
2.00 · 22.2%
I
6.00 · 66.7%
Br
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-0.1013
eV/atom
Corrected total energy
-22.2709
eV
Raw total energy
-22.2709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1930_spg2

Decomposition

PdI2 I PdBr2

Computed at

2023-07-06 14:30:29.414464

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: agm005689274).

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 agm005689274
data_agm005689274
_cell_length_a     4.80800
_cell_length_b     9.88974
_cell_length_c     10.88389
_cell_angle_alpha  95.97549
_cell_angle_beta   104.77278
_cell_angle_gamma  119.80089
_cell_volume       417.48886
_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
  Pd1 Pd 0.67694 0.42601 0.82632 1.00000
  Pd2 Pd 0.32306 0.57399 0.17368 1.00000
  I1 I 0.02255 0.19804 0.71040 1.00000
  I2 I 0.69200 0.32422 0.04316 1.00000
  I3 I 0.30800 0.67578 0.95684 1.00000
  I4 I 0.75445 0.57889 0.64334 1.00000
  I5 I 0.24555 0.42111 0.35666 1.00000
  I6 I 0.97745 0.80196 0.28960 1.00000
  Br1 Br 0.00000 0.00000 0.50000 1.00000
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