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PdBr2

Alexandria ALEX

Alex-ID: agm073097372 · Space group: C222 (#21)

Basic Information

Formula
PdBr2
Alex-ID
agm073097372
Elements
2
Sites
9
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
342.66
ų
Cell a
7.3421
Å
Cell b
7.3421
Å
Cell c
13.3754
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdBr2
Pd
3.00 · 33.3%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.2869
eV/atom
Corrected total energy
-28.1979
eV
Raw total energy
-28.1979
eV

Electronic Structure

Indirect band gap
0.5527
eV
Direct band gap
1.0100
eV
DOS at Fermi level
-0.5279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_185_spg12

Decomposition

PdBr2

Computed at

2024-12-20 04:39:04

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: agm073097372).

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 agm073097372
data_agm073097372
_cell_length_a     7.34212
_cell_length_b     7.34212
_cell_length_c     13.37544
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.62485
_cell_volume       342.66290
_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 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.66468 1.00000
  Pd3 Pd 0.50000 0.00000 0.33532 1.00000
  Br1 Br 0.11816 0.88184 0.00000 1.00000
  Br2 Br 0.61814 0.88175 0.66497 1.00000
  Br3 Br 0.11825 0.38186 0.33503 1.00000
  Br4 Br 0.88184 0.11816 0.00000 1.00000
  Br5 Br 0.38186 0.11825 0.66497 1.00000
  Br6 Br 0.88175 0.61814 0.33503 1.00000
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