Navigation

HEAS Data Platform · Materials Science Database

SnS11

Alexandria ALEX

Alex-ID: agm044259480 · Space group: P1 (#1)

Basic Information

Formula
SnS11
Alex-ID
agm044259480
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
429.79
ų
Cell a
7.8487
Å
Cell b
9.0138
Å
Cell c
8.1893
Å
α angle
96.09
°
β angle
52.55
°
γ angle
78.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnS11
Sn
1.00 · 8.3%
S
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6217
eV/atom
Corrected total energy
-56.8648
eV
Raw total energy
-49.5667
eV

Electronic Structure

Indirect band gap
1.8660
eV
Direct band gap
1.8674
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_85_spg1

Decomposition

SnS11

Computed at

2024-09-22 01:35:15.617959

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: agm044259480).

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 agm044259480
data_agm044259480
_cell_length_a     7.84868
_cell_length_b     9.01381
_cell_length_c     8.18929
_cell_angle_alpha  96.08834
_cell_angle_beta   52.54842
_cell_angle_gamma  78.14945
_cell_volume       429.79040
_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
  Sn1 Sn 0.22707 0.12442 0.09216 1.00000
  S1 S 0.26508 0.05205 0.35742 1.00000
  S2 S 0.81973 0.78961 0.63506 1.00000
  S3 S 0.87521 0.34770 0.25234 1.00000
  S4 S 0.42215 0.37216 0.74484 1.00000
  S5 S 0.25601 0.87539 0.90187 1.00000
  S6 S 0.71985 0.71926 0.06537 1.00000
  S7 S 0.36611 0.80887 0.28141 1.00000
  S8 S 0.53388 0.23479 0.87134 1.00000
  S9 S 0.57712 0.80651 0.60413 1.00000
  S10 S 0.60739 0.26226 0.42485 1.00000
  S11 S 0.83040 0.60696 0.76921 1.00000
Get direct link