Navigation

HEAS Data Platform · Materials Science Database

Si3As3S10

Alexandria ALEX

Alex-ID: agm008468280 · Space group: P1 (#1)

Basic Information

Formula
Si3As3S10
Alex-ID
agm008468280
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
492.75
ų
Cell a
6.8674
Å
Cell b
7.2574
Å
Cell c
12.1153
Å
α angle
84.22
°
β angle
70.66
°
γ angle
60.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3As3S10
Si
3.00 · 18.8%
As
3.00 · 18.8%
S
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1470
eV/atom
Formation energy
-0.7085
eV/atom
Corrected total energy
-82.8275
eV
Raw total energy
-76.1929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_53_spg1

Decomposition

As2S3 AsS SiS2

Computed at

2024-05-15 16:29:21.534017

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: agm008468280).

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 agm008468280
data_agm008468280
_cell_length_a     6.86740
_cell_length_b     7.25745
_cell_length_c     12.11534
_cell_angle_alpha  84.22182
_cell_angle_beta   70.65886
_cell_angle_gamma  60.17119
_cell_volume       492.74914
_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
  Si1 Si 0.79756 0.65707 0.05489 1.00000
  Si2 Si 0.39800 0.52681 0.00043 1.00000
  Si3 Si 0.56486 0.02054 0.96065 1.00000
  As1 As 0.47272 0.20594 0.56424 1.00000
  As2 As 0.68468 0.81155 0.56064 1.00000
  As3 As 0.16943 0.00486 0.53779 1.00000
  S1 S 0.55730 0.52689 0.12810 1.00000
  S2 S 0.10799 0.46773 0.11074 1.00000
  S3 S 0.62486 0.26487 0.86615 1.00000
  S4 S 0.84053 0.70960 0.87318 1.00000
  S5 S 0.52750 0.72407 0.44645 1.00000
  S6 S 0.23962 0.26497 0.45022 1.00000
  S7 S 0.86460 0.99705 0.44853 1.00000
  S8 S 0.21816 0.05427 0.98267 1.00000
  S9 S 0.30604 0.78524 0.88851 1.00000
  S10 S 0.62621 0.97849 0.12680 1.00000
Get direct link