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Ag12Se5Cl2

Alexandria ALEX

Alex-ID: agm005672093 · Space group: C2/m (#12)

Basic Information

Formula
Ag12Se5Cl2
Alex-ID
agm005672093
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.35
ų
Cell a
8.0949
Å
Cell b
7.8017
Å
Cell c
8.4386
Å
α angle
107.84
°
β angle
90.00
°
γ angle
121.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag12Se5Cl2
Ag
12.00 · 63.2%
Se
5.00 · 26.3%
Cl
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-0.1771
eV/atom
Corrected total energy
-57.5399
eV
Raw total energy
-57.5399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1465
eV
DOS at Fermi level
1.6273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_155_spg12

Decomposition

Ag2Se AgCl

Computed at

2023-06-23 04:29:25.633065

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: agm005672093).

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 agm005672093
data_agm005672093
_cell_length_a     8.09493
_cell_length_b     7.80173
_cell_length_c     8.43858
_cell_angle_alpha  107.83810
_cell_angle_beta   90.00000
_cell_angle_gamma  121.25121
_cell_volume       425.35293
_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 0.90872 0.81744 0.15909 1.00000
  Ag2 Ag 0.11771 0.58851 0.88089 1.00000
  Ag3 Ag 0.47081 0.58851 0.88089 1.00000
  Ag4 Ag 0.12863 0.74156 0.45285 1.00000
  Ag5 Ag 0.61293 0.74156 0.45285 1.00000
  Ag6 Ag 0.51022 0.02044 0.71321 1.00000
  Ag7 Ag 0.48978 0.97956 0.28679 1.00000
  Ag8 Ag 0.87137 0.25844 0.54715 1.00000
  Ag9 Ag 0.38707 0.25844 0.54715 1.00000
  Ag10 Ag 0.88229 0.41149 0.11911 1.00000
  Ag11 Ag 0.52919 0.41149 0.11911 1.00000
  Ag12 Ag 0.09128 0.18256 0.84091 1.00000
  Se1 Se 0.30288 0.60575 0.60467 1.00000
  Se2 Se 0.28331 0.56663 0.16138 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
  Se4 Se 0.71669 0.43337 0.83862 1.00000
  Se5 Se 0.69712 0.39425 0.39533 1.00000
  Cl1 Cl 0.78365 1.00000 0.00000 1.00000
  Cl2 Cl 0.21635 0.00000 1.00000 1.00000
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