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Ag5PdBr8

Alexandria ALEX

Alex-ID: agm006089693 · Space group: I-4 (#82)

Basic Information

Formula
Ag5PdBr8
Alex-ID
agm006089693
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
426.31
ų
Cell a
8.3542
Å
Cell b
8.3542
Å
Cell c
8.3542
Å
α angle
102.67
°
β angle
102.67
°
γ angle
124.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5PdBr8
Ag
5.00 · 35.7%
Pd
1.00 · 7.1%
Br
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.2598
eV/atom
Corrected total energy
-36.4691
eV
Raw total energy
-36.4691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_88_spg82

Decomposition

Ag2PdBr6 PdBr2 AgBr

Computed at

2023-08-11 01:49:51.136033

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: agm006089693).

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 agm006089693
data_agm006089693
_cell_length_a     8.35418
_cell_length_b     8.35418
_cell_length_c     8.35418
_cell_angle_alpha  102.66567
_cell_angle_beta   102.66567
_cell_angle_gamma  124.15796
_cell_volume       426.31290
_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 0.77549 0.31341 0.93268 1.00000
  Ag2 Ag 0.68659 0.61927 0.46208 1.00000
  Ag3 Ag 0.38073 0.84281 0.06732 1.00000
  Ag4 Ag 0.50000 0.50000 0.00000 1.00000
  Ag5 Ag 0.15719 0.22451 0.53792 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.08452 0.73058 0.20514 1.00000
  Br2 Br 0.26942 0.47456 0.35394 1.00000
  Br3 Br 0.73154 0.89314 0.28742 1.00000
  Br4 Br 0.10686 0.39428 0.83840 1.00000
  Br5 Br 0.55588 0.26846 0.16160 1.00000
  Br6 Br 0.12062 0.91548 0.64606 1.00000
  Br7 Br 0.52544 0.87938 0.79486 1.00000
  Br8 Br 0.60572 0.44412 0.71258 1.00000
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