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AgHCl

Alexandria ALEX

Alex-ID: agm005609178 · Space group: C2/m (#12)

Basic Information

Formula
AgHCl
Alex-ID
agm005609178
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.82
ų
Cell a
4.4181
Å
Cell b
4.4140
Å
Cell c
7.8787
Å
α angle
87.29
°
β angle
90.00
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgHCl
Ag
2.00 · 33.3%
H
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.5155
eV/atom
Corrected total energy
-17.7829
eV
Raw total energy
-17.7829
eV

Electronic Structure

Indirect band gap
1.9054
eV
Direct band gap
1.9095
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7590_spg12

Decomposition

HCl Ag

Computed at

2023-06-17 14:04:58.592460

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: agm005609178).

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 agm005609178
data_agm005609178
_cell_length_a     4.41806
_cell_length_b     4.41396
_cell_length_c     7.87866
_cell_angle_alpha  87.29257
_cell_angle_beta   90.00003
_cell_angle_gamma  120.03069
_cell_volume       132.81925
_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 0.66445 0.32890 0.66688 1.00000
  Ag2 Ag 0.33555 0.67110 0.33312 1.00000
  H1 H 0.95445 0.90890 0.02066 1.00000
  H2 H 0.04555 0.09110 0.97934 1.00000
  Cl1 Cl 0.32845 0.65690 0.70514 1.00000
  Cl2 Cl 0.67155 0.34310 0.29486 1.00000
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