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AlAg5Br8

Alexandria ALEX

Alex-ID: agm006089809 · Space group: I-4m2 (#119)

Basic Information

Formula
AlAg5Br8
Alex-ID
agm006089809
Elements
3
Sites
14
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
498.82
ų
Cell a
9.1439
Å
Cell b
9.1439
Å
Cell c
9.1439
Å
α angle
124.51
°
β angle
124.51
°
γ angle
82.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlAg5Br8
Al
1.00 · 7.1%
Ag
5.00 · 35.7%
Br
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.5444
eV/atom
Corrected total energy
-39.0065
eV
Raw total energy
-39.0065
eV

Electronic Structure

Indirect band gap
1.9980
eV
Direct band gap
2.0097
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_112_spg119

Decomposition

AlAgBr4 AgBr

Computed at

2023-08-11 02:03:31.725564

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: agm006089809).

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 agm006089809
data_agm006089809
_cell_length_a     9.14387
_cell_length_b     9.14387
_cell_length_c     9.14387
_cell_angle_alpha  124.51406
_cell_angle_beta   124.51408
_cell_angle_gamma  82.34447
_cell_volume       498.81750
_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
  Al1 Al 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.93547 0.43401 0.87084 1.00000
  Ag2 Ag 0.56599 0.43682 0.50145 1.00000
  Ag3 Ag 0.56318 0.06463 0.12916 1.00000
  Ag4 Ag 0.50000 0.50000 0.00000 1.00000
  Ag5 Ag 0.93537 0.06453 0.49855 1.00000
  Br1 Br 0.11263 0.84316 0.27028 1.00000
  Br2 Br 0.15684 0.42712 0.26947 1.00000
  Br3 Br 0.60260 0.87304 0.27171 1.00000
  Br4 Br 0.12696 0.39868 0.72956 1.00000
  Br5 Br 0.66912 0.39740 0.27044 1.00000
  Br6 Br 0.15765 0.88737 0.73053 1.00000
  Br7 Br 0.57288 0.84235 0.72972 1.00000
  Br8 Br 0.60132 0.33088 0.72829 1.00000
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