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In(S4Br)2

Alexandria ALEX

Alex-ID: agm005963947 · Space group: P-1 (#2)

Basic Information

Formula
In(S4Br)2
Alex-ID
agm005963947
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
347.59
ų
Cell a
7.2316
Å
Cell b
8.0824
Å
Cell c
7.6839
Å
α angle
60.19
°
β angle
111.04
°
γ angle
114.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(S4Br)2
In
1.00 · 9.1%
S
8.00 · 72.7%
Br
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-0.5729
eV/atom
Corrected total energy
-45.4369
eV
Raw total energy
-40.1292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_2271_spg2

Decomposition

InSBr In2S3 In(S4Br)4

Computed at

2023-10-20 22:12:53

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: agm005963947).

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 agm005963947
data_agm005963947
_cell_length_a     7.23155
_cell_length_b     8.08240
_cell_length_c     7.68392
_cell_angle_alpha  60.18857
_cell_angle_beta   111.04458
_cell_angle_gamma  114.63148
_cell_volume       347.59049
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  S1 S 0.12448 0.22885 0.62961 1.00000
  S2 S 0.88376 0.34290 0.80911 1.00000
  S3 S 0.87186 0.24575 0.42778 1.00000
  S4 S 0.12814 0.75425 0.57222 1.00000
  S5 S 0.11624 0.65710 0.19089 1.00000
  S6 S 0.87552 0.77115 0.37039 1.00000
  S7 S 0.30773 0.67004 0.43800 1.00000
  S8 S 0.69227 0.32996 0.56200 1.00000
  Br1 Br 0.35298 0.21407 0.13913 1.00000
  Br2 Br 0.64702 0.78593 0.86087 1.00000
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