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Pd(AuBr3)2

Alexandria ALEX

Alex-ID: agm005688460 · Space group: C2/c (#15)

Basic Information

Formula
Pd(AuBr3)2
Alex-ID
agm005688460
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
579.15
ų
Cell a
6.8433
Å
Cell b
9.2782
Å
Cell c
9.2782
Å
α angle
79.47
°
β angle
90.56
°
γ angle
90.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd(AuBr3)2
Pd
2.00 · 11.1%
Au
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0902
eV/atom
Formation energy
-0.0947
eV/atom
Corrected total energy
-45.2735
eV
Raw total energy
-45.2735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
11.2839
Total magnetisation
1.3869
μB

Additional Information

Prototype ID

AB2C6_1039_spg15

Decomposition

AuBr AuBr3 PdBr2

Computed at

2023-07-06 13:50:42.220702

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: agm005688460).

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 agm005688460
data_agm005688460
_cell_length_a     6.84327
_cell_length_b     9.27824
_cell_length_c     9.27824
_cell_angle_alpha  79.47497
_cell_angle_beta   90.56186
_cell_angle_gamma  90.56187
_cell_volume       579.14985
_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 0.25000 0.08141 0.91859 1.00000
  Pd2 Pd 0.75000 0.91859 0.08141 1.00000
  Au1 Au 0.25644 0.53418 0.67858 1.00000
  Au2 Au 0.24356 0.32142 0.46582 1.00000
  Au3 Au 0.74356 0.46582 0.32142 1.00000
  Au4 Au 0.75644 0.67858 0.53418 1.00000
  Br1 Br 0.38466 0.75064 0.51026 1.00000
  Br2 Br 0.11534 0.48974 0.24936 1.00000
  Br3 Br 0.61534 0.24936 0.48974 1.00000
  Br4 Br 0.88466 0.51026 0.75064 1.00000
  Br5 Br 0.89565 0.88008 0.33695 1.00000
  Br6 Br 0.60435 0.66305 0.11992 1.00000
  Br7 Br 0.10435 0.11992 0.66305 1.00000
  Br8 Br 0.39565 0.33695 0.88008 1.00000
  Br9 Br 0.07430 0.83486 0.96698 1.00000
  Br10 Br 0.42570 0.03302 0.16514 1.00000
  Br11 Br 0.92570 0.16514 0.03302 1.00000
  Br12 Br 0.57430 0.96698 0.83486 1.00000
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