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AgAsSCl2

Alexandria ALEX

Alex-ID: agm002183085 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AgAsSCl2
Alex-ID
agm002183085
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
301.52
ų
Cell a
3.5247
Å
Cell b
8.2820
Å
Cell c
10.5784
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgAsSCl2
As
2.00 · 20.0%
S
2.00 · 20.0%
Ag
2.00 · 20.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-0.7026
eV/atom
Corrected total energy
-35.2975
eV
Raw total energy
-33.9706
eV

Electronic Structure

Indirect band gap
0.5502
eV
Direct band gap
0.7127
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_25_spg63

Decomposition

Ag3AsS3 AsCl3

Computed at

2018-06-10 10:17:30

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: agm002183085).

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 agm002183085
data_agm002183085
_cell_length_a     3.52465
_cell_length_b     8.28202
_cell_length_c     10.57841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.46010
_cell_volume       301.52375
_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
  As1 As 0.36334 0.72714 0.75000 1.00000
  As2 As 0.63666 0.27286 0.25000 1.00000
  S1 S 0.96253 0.92275 0.75000 1.00000
  S2 S 0.03747 0.07725 0.25000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.63470 0.26806 0.48590 1.00000
  Cl2 Cl 0.36530 0.73194 0.51410 1.00000
  Cl3 Cl 0.36530 0.73194 0.98590 1.00000
  Cl4 Cl 0.63470 0.26806 0.01410 1.00000
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