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AgPdBr6

Alexandria ALEX

Alex-ID: agm005807096 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AgPdBr6
Alex-ID
agm005807096
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.07
ų
Cell a
6.7813
Å
Cell b
6.9641
Å
Cell c
6.9641
Å
α angle
56.48
°
β angle
94.68
°
γ angle
85.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgPdBr6
Ag
1.00 · 12.5%
Pd
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-0.1555
eV/atom
Corrected total energy
-19.3249
eV
Raw total energy
-19.3249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_117_spg162

Decomposition

Ag2PdBr6 PdBr2 Br

Computed at

2023-07-24 16:40:47.630431

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: agm005807096).

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 agm005807096
data_agm005807096
_cell_length_a     6.78125
_cell_length_b     6.96410
_cell_length_c     6.96410
_cell_angle_alpha  56.48079
_cell_angle_beta   94.68389
_cell_angle_gamma  85.31612
_cell_volume       270.07492
_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 0.50000 0.02077 0.02077 1.00000
  Pd1 Pd 0.00000 0.02073 0.02073 1.00000
  Br1 Br 0.81883 0.71903 0.32244 1.00000
  Br2 Br 0.18117 0.32244 0.71903 1.00000
  Br3 Br 0.24010 0.00008 0.32847 1.00000
  Br4 Br 0.24018 0.71302 0.04146 1.00000
  Br5 Br 0.75982 0.04146 0.71302 1.00000
  Br6 Br 0.75990 0.32847 0.00008 1.00000
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