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As6S8I

Alexandria ALEX

Alex-ID: agm072877702 · Space group: R-3 (#148)

Basic Information

Formula
As6S8I
Alex-ID
agm072877702
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
505.40
ų
Cell a
8.5236
Å
Cell b
8.5236
Å
Cell c
8.5236
Å
α angle
67.21
°
β angle
67.21
°
γ angle
67.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As6S8I
As
6.00 · 40.0%
S
8.00 · 53.3%
I
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
-0.3730
eV/atom
Corrected total energy
-68.0612
eV
Raw total energy
-62.7535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

As2S3 AsSI AsS

Computed at

2024-10-07 09:12:47.211845

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: agm072877702).

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 agm072877702
data_agm072877702
_cell_length_a     8.52357
_cell_length_b     8.52357
_cell_length_c     8.52357
_cell_angle_alpha  67.20908
_cell_angle_beta   67.20908
_cell_angle_gamma  67.20908
_cell_volume       505.39508
_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 0.44613 0.88166 0.70722 1.00000
  As2 As 0.88166 0.70722 0.44613 1.00000
  As3 As 0.70722 0.44613 0.88166 1.00000
  As4 As 0.55387 0.11834 0.29278 1.00000
  As5 As 0.11834 0.29278 0.55387 1.00000
  As6 As 0.29278 0.55387 0.11834 1.00000
  S1 S 0.74274 0.74274 0.74274 1.00000
  S2 S 0.25726 0.25726 0.25726 1.00000
  S3 S 0.83790 0.43675 0.50223 1.00000
  S4 S 0.43675 0.50223 0.83790 1.00000
  S5 S 0.50223 0.83790 0.43675 1.00000
  S6 S 0.16210 0.56325 0.49777 1.00000
  S7 S 0.56325 0.49777 0.16210 1.00000
  S8 S 0.49777 0.16210 0.56325 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
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