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Al2Ag2Se3S

Alexandria ALEX

Alex-ID: agm019752985 · Space group: C2 (#5)

Basic Information

Formula
Al2Ag2Se3S
Alex-ID
agm019752985
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
194.25
ų
Cell a
6.8755
Å
Cell b
6.8755
Å
Cell c
5.9284
Å
α angle
65.02
°
β angle
114.98
°
γ angle
128.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Ag2Se3S
Al
2.00 · 25.0%
Ag
2.00 · 25.0%
Se
3.00 · 37.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.7304
eV/atom
Corrected total energy
-33.6357
eV
Raw total energy
-32.9723
eV

Electronic Structure

Indirect band gap
1.3216
eV
Direct band gap
1.3216
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3_10_spg44

Decomposition

AlAgSe2 AlAgS2

Computed at

2025-01-03 22:34:37

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: agm019752985).

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 agm019752985
data_agm019752985
_cell_length_a     6.87551
_cell_length_b     6.87551
_cell_length_c     5.92837
_cell_angle_alpha  65.01563
_cell_angle_beta   114.98437
_cell_angle_gamma  128.28336
_cell_volume       194.24646
_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
  Al1 Al 0.50813 0.75340 0.62233 1.00000
  Al2 Al 0.75340 0.50813 0.37767 1.00000
  Ag1 Ag 0.99894 0.23434 0.15147 1.00000
  Ag2 Ag 0.23434 0.99894 0.84853 1.00000
  Se1 Se 0.41167 0.41167 0.00000 1.00000
  Se2 Se 0.63468 0.12975 0.71949 1.00000
  Se3 Se 0.12975 0.63468 0.28051 1.00000
  S1 S 0.82647 0.82647 0.50000 1.00000
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