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InSBr2

Alexandria ALEX

Alex-ID: agm002129019 · Space group: P1 (#1)

Basic Information

Formula
InSBr2
Alex-ID
agm002129019
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
315.00
ų
Cell a
6.9665
Å
Cell b
7.1014
Å
Cell c
7.7807
Å
α angle
91.90
°
β angle
114.62
°
γ angle
112.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSBr2
S
2.00 · 25.0%
Br
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1979
eV/atom
Formation energy
-0.6135
eV/atom
Corrected total energy
-25.3936
eV
Raw total energy
-24.0667
eV

Electronic Structure

Indirect band gap
1.4571
eV
Direct band gap
1.4571
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6688_spg1

Decomposition

InSBr InBr3 In(S4Br)4

Computed at

2021-11-16 15:45:46

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: agm002129019).

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 agm002129019
data_agm002129019
_cell_length_a     6.96654
_cell_length_b     7.10139
_cell_length_c     7.78075
_cell_angle_alpha  91.90224
_cell_angle_beta   114.62217
_cell_angle_gamma  112.39231
_cell_volume       314.99855
_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
  S1 S 0.88312 0.49047 0.71216 1.00000
  S2 S 0.79468 0.19621 0.73861 1.00000
  Br1 Br 0.39206 0.62003 0.21837 1.00000
  Br2 Br 0.02172 0.07969 0.32171 1.00000
  Br3 Br 0.69680 0.63728 0.82142 1.00000
  Br4 Br 0.40864 0.10812 0.01155 1.00000
  In1 In 0.12695 0.22559 0.05964 1.00000
  In2 In 0.83689 0.56321 0.27088 1.00000
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