Navigation

HEAS Data Platform · Materials Science Database

Ag5Cl

Alexandria ALEX

Alex-ID: agm005442523 · Space group: Amm2 (#38)

Basic Information

Formula
Ag5Cl
Alex-ID
agm005442523
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
116.98
ų
Cell a
8.1364
Å
Cell b
8.1364
Å
Cell c
4.5395
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5Cl
Ag
5.00 · 83.3%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1992
eV/atom
Formation energy
-0.0470
eV/atom
Corrected total energy
-15.7920
eV
Raw total energy
-15.7920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2491
eV
DOS at Fermi level
1.6581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_269_spg38

Decomposition

AgCl Ag

Computed at

2023-03-19 08:42:44.005187

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: agm005442523).

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 agm005442523
data_agm005442523
_cell_length_a     8.13642
_cell_length_b     8.13642
_cell_length_c     4.53954
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.09271
_cell_volume       116.97624
_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 0.98475 0.01525 0.00000 1.00000
  Ag2 Ag 0.33137 0.66863 0.00000 1.00000
  Ag3 Ag 0.67936 0.32064 0.00000 1.00000
  Ag4 Ag 0.44299 0.55701 0.50000 1.00000
  Ag5 Ag 0.79144 0.20856 0.50000 1.00000
  Cl1 Cl 0.10341 0.89659 0.50000 1.00000
Get direct link