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Ag4SCl

Alexandria ALEX

Alex-ID: agm005759607 · Space group: C2/m (#12)

Basic Information

Formula
Ag4SCl
Alex-ID
agm005759607
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.84
ų
Cell a
4.1943
Å
Cell b
7.9749
Å
Cell c
8.1681
Å
α angle
89.28
°
β angle
75.22
°
γ angle
105.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4SCl
Ag
8.00 · 66.7%
S
2.00 · 16.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1035
eV/atom
Formation energy
-0.2763
eV/atom
Corrected total energy
-36.8884
eV
Raw total energy
-35.5615
eV

Electronic Structure

Indirect band gap
0.6013
eV
Direct band gap
0.6662
eV
DOS at Fermi level
-0.1522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3654_spg12

Decomposition

Ag2S Ag AgCl

Computed at

2023-07-31 13:45:19.709492

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: agm005759607).

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 agm005759607
data_agm005759607
_cell_length_a     4.19433
_cell_length_b     7.97492
_cell_length_c     8.16812
_cell_angle_alpha  89.28114
_cell_angle_beta   75.22377
_cell_angle_gamma  105.33469
_cell_volume       253.83918
_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 0.84094 0.11580 0.43471 1.00000
  Ag2 Ag 0.06020 0.16642 0.04809 1.00000
  Ag3 Ag 0.51531 0.38550 0.36193 1.00000
  Ag4 Ag 0.62430 0.07046 0.82055 1.00000
  Ag5 Ag 0.37570 0.92954 0.17945 1.00000
  Ag6 Ag 0.48469 0.61450 0.63807 1.00000
  Ag7 Ag 0.93980 0.83358 0.95191 1.00000
  Ag8 Ag 0.15906 0.88420 0.56529 1.00000
  S1 S 0.28299 0.20895 0.64150 1.00000
  S2 S 0.71701 0.79105 0.35850 1.00000
  Cl1 Cl 0.14414 0.45661 0.17164 1.00000
  Cl2 Cl 0.85586 0.54339 0.82836 1.00000
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