Navigation

HEAS Data Platform · Materials Science Database

Sr8As3SI4

Alexandria ALEX

Alex-ID: agm004727751 · Space group: R-3m (#166)

Basic Information

Formula
Sr8As3SI4
Alex-ID
agm004727751
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
567.02
ų
Cell a
9.1427
Å
Cell b
9.4461
Å
Cell c
9.1424
Å
α angle
118.95
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8As3SI4
Sr
8.00 · 50.0%
As
3.00 · 18.8%
S
1.00 · 6.3%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-1.5378
eV/atom
Corrected total energy
-62.3981
eV
Raw total energy
-61.7346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Sr3AsI3 Sr2AsI Sr SrS

Computed at

2023-02-05 18:13:24.000813

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: agm004727751).

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 agm004727751
data_agm004727751
_cell_length_a     9.14274
_cell_length_b     9.44607
_cell_length_c     9.14241
_cell_angle_alpha  118.94701
_cell_angle_beta   120.00118
_cell_angle_gamma  90.00000
_cell_volume       567.01928
_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
  Sr1 Sr 0.23397 0.70022 0.96627 1.00000
  Sr2 Sr 0.23398 0.70023 0.46795 1.00000
  Sr3 Sr 0.26575 0.29728 0.53151 1.00000
  Sr4 Sr 0.73230 0.70022 0.96627 1.00000
  Sr5 Sr 0.26770 0.29978 0.03373 1.00000
  Sr6 Sr 0.73425 0.70272 0.46849 1.00000
  Sr7 Sr 0.76602 0.29977 0.53205 1.00000
  Sr8 Sr 0.76603 0.29978 0.03373 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
Get direct link