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Ag(PdBr3)2

Alexandria ALEX

Alex-ID: agm005677017 · Space group: C2/c (#15)

Basic Information

Formula
Ag(PdBr3)2
Alex-ID
agm005677017
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
630.32
ų
Cell a
6.7556
Å
Cell b
10.8460
Å
Cell c
10.8460
Å
α angle
69.77
°
β angle
64.01
°
γ angle
64.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(PdBr3)2
Ag
2.00 · 11.1%
Pd
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.2599
eV/atom
Corrected total energy
-51.2274
eV
Raw total energy
-51.2274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
10.0143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1907_spg15

Decomposition

Ag2PdBr6 PdBr2

Computed at

2023-07-06 14:03:21.370977

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: agm005677017).

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 agm005677017
data_agm005677017
_cell_length_a     6.75559
_cell_length_b     10.84596
_cell_length_c     10.84596
_cell_angle_alpha  69.77130
_cell_angle_beta   64.00630
_cell_angle_gamma  64.00629
_cell_volume       630.32287
_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
  Ag1 Ag 0.25000 0.32796 0.67204 1.00000
  Ag2 Ag 0.75000 0.67204 0.32796 1.00000
  Pd1 Pd 0.97390 0.64562 0.80756 1.00000
  Pd2 Pd 0.52610 0.19244 0.35438 1.00000
  Pd3 Pd 0.02610 0.35438 0.19244 1.00000
  Pd4 Pd 0.47390 0.80756 0.64562 1.00000
  Br1 Br 0.31908 0.74684 0.51483 1.00000
  Br2 Br 0.18092 0.48517 0.25316 1.00000
  Br3 Br 0.68092 0.25316 0.48517 1.00000
  Br4 Br 0.81908 0.51483 0.74684 1.00000
  Br5 Br 0.78968 0.85047 0.42299 1.00000
  Br6 Br 0.71032 0.57701 0.14953 1.00000
  Br7 Br 0.21032 0.14953 0.57701 1.00000
  Br8 Br 0.28968 0.42299 0.85047 1.00000
  Br9 Br 0.14296 0.77577 0.86225 1.00000
  Br10 Br 0.35704 0.13775 0.22423 1.00000
  Br11 Br 0.85704 0.22423 0.13775 1.00000
  Br12 Br 0.64296 0.86225 0.77577 1.00000
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