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Ag4H2Cl5

Alexandria ALEX

Alex-ID: agm005676767 · Space group: P-1 (#2)

Basic Information

Formula
Ag4H2Cl5
Alex-ID
agm005676767
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
253.64
ų
Cell a
4.3656
Å
Cell b
6.6520
Å
Cell c
9.5507
Å
α angle
105.29
°
β angle
105.32
°
γ angle
95.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4H2Cl5
Ag
4.00 · 36.4%
H
2.00 · 18.2%
Cl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1250
eV/atom
Formation energy
-0.5976
eV/atom
Corrected total energy
-30.7276
eV
Raw total energy
-30.7276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_815_spg2

Decomposition

HCl Ag AgCl

Computed at

2023-06-21 15:56:19.002063

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: agm005676767).

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 agm005676767
data_agm005676767
_cell_length_a     4.36561
_cell_length_b     6.65198
_cell_length_c     9.55072
_cell_angle_alpha  105.29347
_cell_angle_beta   105.31584
_cell_angle_gamma  95.80936
_cell_volume       253.63886
_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 0.33818 0.16539 0.66327 1.00000
  Ag2 Ag 0.92444 0.78333 0.07625 1.00000
  Ag3 Ag 0.66182 0.83461 0.33673 1.00000
  Ag4 Ag 0.07556 0.21667 0.92375 1.00000
  H1 H 0.98891 0.53584 0.53540 1.00000
  H2 H 0.01109 0.46416 0.46460 1.00000
  Cl1 Cl 0.75971 0.48446 0.81900 1.00000
  Cl2 Cl 0.24029 0.51554 0.18100 1.00000
  Cl3 Cl 0.82577 0.93419 0.64743 1.00000
  Cl4 Cl 0.50000 0.00000 0.00000 1.00000
  Cl5 Cl 0.17423 0.06581 0.35257 1.00000
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