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Ag7S2Cl3

Alexandria ALEX

Alex-ID: agm005630367 · Space group: Cmmm (#65)

Basic Information

Formula
Ag7S2Cl3
Alex-ID
agm005630367
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
265.72
ų
Cell a
4.5731
Å
Cell b
5.0587
Å
Cell c
11.7614
Å
α angle
102.42
°
β angle
90.02
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag7S2Cl3
Ag
7.00 · 58.3%
S
2.00 · 16.7%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-0.4022
eV/atom
Corrected total energy
-36.8012
eV
Raw total energy
-35.4742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2472
eV
DOS at Fermi level
4.2599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_120_spg65

Decomposition

Ag2S AgCl

Computed at

2023-06-13 16:27:25.622908

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: agm005630367).

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 agm005630367
data_agm005630367
_cell_length_a     4.57307
_cell_length_b     5.05872
_cell_length_c     11.76142
_cell_angle_alpha  102.41881
_cell_angle_beta   90.02290
_cell_angle_gamma  89.88996
_cell_volume       265.72025
_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 1.00000 0.42413 0.84826 1.00000
  Ag2 Ag 0.00000 0.77700 0.55400 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 1.00000 0.57587 0.15174 1.00000
  Ag5 Ag 0.50000 0.14007 0.28015 1.00000
  Ag6 Ag 0.50000 0.85993 0.71985 1.00000
  Ag7 Ag 1.00000 0.22300 0.44600 1.00000
  S1 S 1.00000 0.89336 0.78671 1.00000
  S2 S 0.00000 0.10664 0.21329 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.50000 0.70347 0.40695 1.00000
  Cl3 Cl 0.50000 0.29653 0.59305 1.00000
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