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Ag8Se4I

Alexandria ALEX

Alex-ID: agm097964247 · Space group: P1 (#1)

Basic Information

Formula
Ag8Se4I
Alex-ID
agm097964247
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
311.25
ų
Cell a
5.8503
Å
Cell b
7.4257
Å
Cell c
8.3263
Å
α angle
119.73
°
β angle
95.13
°
γ angle
92.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag8Se4I
Ag
8.00 · 61.5%
Se
4.00 · 30.8%
I
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
0.0291
eV/atom
Corrected total energy
-37.9440
eV
Raw total energy
-37.9440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1206_spg6

Decomposition

AgSe2 Ag2Se AgI

Computed at

2025-06-18 17:10:05

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: agm097964247).

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 agm097964247
data_agm097964247
_cell_length_a     5.85035
_cell_length_b     7.42567
_cell_length_c     8.32631
_cell_angle_alpha  119.72796
_cell_angle_beta   95.13337
_cell_angle_gamma  92.47268
_cell_volume       311.24670
_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 0.73173 0.23990 0.82147 1.00000
  Ag2 Ag 0.76824 0.56167 0.73096 1.00000
  Ag3 Ag 0.82636 0.62118 0.40619 1.00000
  Ag4 Ag 0.50527 0.24540 0.37868 1.00000
  Ag5 Ag 0.35790 0.66621 0.53328 1.00000
  Ag6 Ag 0.29705 0.47401 0.80962 1.00000
  Ag7 Ag 0.40325 0.43844 0.13674 1.00000
  Ag8 Ag 0.84108 0.94216 0.24829 1.00000
  Se1 Se 0.82048 0.96652 0.94509 1.00000
  Se2 Se 0.99352 0.55759 0.07742 1.00000
  Se3 Se 0.07106 0.35333 0.47450 1.00000
  Se4 Se 0.56716 0.95161 0.48774 1.00000
  I1 I 0.31690 0.98198 0.95002 1.00000
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