Navigation

HEAS Data Platform · Materials Science Database

As3SI7

Alexandria ALEX

Alex-ID: agm005990261 · Space group: Cm (#8)

Basic Information

Formula
As3SI7
Alex-ID
agm005990261
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
432.22
ų
Cell a
8.1615
Å
Cell b
8.2296
Å
Cell c
8.4606
Å
α angle
76.96
°
β angle
61.16
°
γ angle
60.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As3SI7
As
3.00 · 27.3%
S
1.00 · 9.1%
I
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.2025
eV/atom
Corrected total energy
-31.1540
eV
Raw total energy
-30.4906
eV

Electronic Structure

Indirect band gap
1.3705
eV
Direct band gap
1.3790
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_334_spg8

Decomposition

AsSI AsI3

Computed at

2023-08-12 22:09:16.788939

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: agm005990261).

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 agm005990261
data_agm005990261
_cell_length_a     8.16145
_cell_length_b     8.22961
_cell_length_c     8.46062
_cell_angle_alpha  76.96014
_cell_angle_beta   61.16289
_cell_angle_gamma  60.27360
_cell_volume       432.21767
_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 0.05560 0.24934 0.63947 1.00000
  As2 As 0.61112 0.71907 0.60481 1.00000
  As3 As 0.06501 0.71907 0.60482 1.00000
  S1 S 0.81873 0.58561 0.77693 1.00000
  I1 I 0.34734 0.92342 0.38190 1.00000
  I2 I 0.28281 0.59790 0.83648 1.00000
  I3 I 0.85421 0.91275 0.37881 1.00000
  I4 I 0.26349 0.11242 0.84826 1.00000
  I5 I 0.77584 0.11242 0.84826 1.00000
  I6 I 0.35090 0.42528 0.37452 1.00000
  I7 I 0.84930 0.42528 0.37452 1.00000
Get direct link