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PdI4Br

Alexandria ALEX

Alex-ID: agm005751002 · Space group: Pm (#6)

Basic Information

Formula
PdI4Br
Alex-ID
agm005751002
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
293.93
ų
Cell a
8.3730
Å
Cell b
3.8805
Å
Cell c
9.8173
Å
α angle
112.46
°
β angle
94.07
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdI4Br
Pd
1.00 · 16.7%
I
4.00 · 66.7%
Br
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.0734
eV/atom
Corrected total energy
-13.5067
eV
Raw total energy
-13.5067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2759_spg6

Decomposition

PdI2 I PdBr2

Computed at

2023-07-27 09:16:56.270382

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: agm005751002).

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 agm005751002
data_agm005751002
_cell_length_a     8.37297
_cell_length_b     3.88045
_cell_length_c     9.81728
_cell_angle_alpha  112.45717
_cell_angle_beta   94.06999
_cell_angle_gamma  89.87908
_cell_volume       293.93170
_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 0.00533 0.49663 0.50103 1.00000
  I1 I 0.21162 0.05509 0.56247 1.00000
  I2 I 0.79888 0.93857 0.43988 1.00000
  I3 I 0.82222 0.97705 0.96892 1.00000
  I4 I 0.15956 0.03882 0.03330 1.00000
  Br1 Br 0.49122 0.01011 0.00219 1.00000
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