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Sb3SI7

Alexandria ALEX

Alex-ID: agm005990271 · Space group: Cm (#8)

Basic Information

Formula
Sb3SI7
Alex-ID
agm005990271
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
484.19
ų
Cell a
8.5310
Å
Cell b
8.5341
Å
Cell c
8.7841
Å
α angle
76.45
°
β angle
60.95
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb3SI7
Sb
3.00 · 27.3%
S
1.00 · 9.1%
I
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.3707
eV/atom
Corrected total energy
-31.4233
eV
Raw total energy
-30.7599
eV

Electronic Structure

Indirect band gap
1.4723
eV
Direct band gap
1.6304
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_23_spg8

Decomposition

SbSI SbI3

Computed at

2023-08-12 22:06:28.355508

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: agm005990271).

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 agm005990271
data_agm005990271
_cell_length_a     8.53099
_cell_length_b     8.53411
_cell_length_c     8.78414
_cell_angle_alpha  76.45134
_cell_angle_beta   60.94885
_cell_angle_gamma  60.01208
_cell_volume       484.19192
_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
  Sb1 Sb 0.05518 0.27069 0.61896 1.00000
  Sb2 Sb 0.58330 0.74327 0.61717 1.00000
  Sb3 Sb 0.05626 0.74327 0.61717 1.00000
  S1 S 0.81238 0.58760 0.78763 1.00000
  I1 I 0.35756 0.91615 0.36873 1.00000
  I2 I 0.28488 0.58569 0.84455 1.00000
  I3 I 0.85465 0.91644 0.37427 1.00000
  I4 I 0.28296 0.09178 0.84625 1.00000
  I5 I 0.77901 0.09178 0.84625 1.00000
  I6 I 0.35430 0.41793 0.37391 1.00000
  I7 I 0.85385 0.41793 0.37391 1.00000
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