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In2SBr

Alexandria ALEX

Alex-ID: agm002129076 · Space group: Cm (#8)

Basic Information

Formula
In2SBr
Alex-ID
agm002129076
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
525.24
ų
Cell a
11.7730
Å
Cell b
3.9992
Å
Cell c
11.7603
Å
α angle
90.00
°
β angle
108.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2SBr
S
4.00 · 25.0%
Br
4.00 · 25.0%
In
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-0.6811
eV/atom
Corrected total energy
-56.2561
eV
Raw total energy
-53.6023
eV

Electronic Structure

Indirect band gap
1.1814
eV
Direct band gap
1.1878
eV
DOS at Fermi level
-0.0041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6707_spg8

Decomposition

InS InBr

Computed at

2021-11-16 15:15:41

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: agm002129076).

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 agm002129076
data_agm002129076
_cell_length_a     11.77304
_cell_length_b     3.99921
_cell_length_c     11.76027
_cell_angle_alpha  90.00000
_cell_angle_beta   108.45304
_cell_angle_gamma  90.00000
_cell_volume       525.23727
_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 0.55884 0.00000 0.17039 1.00000
  S2 S 0.55884 0.50000 0.67039 1.00000
  S3 S 0.84780 0.00000 0.88310 1.00000
  S4 S 0.84780 0.50000 0.38310 1.00000
  Br1 Br 0.04722 0.00000 0.66016 1.00000
  Br2 Br 0.04722 0.50000 0.16016 1.00000
  Br3 Br 0.27928 0.00000 0.46451 1.00000
  Br4 Br 0.27928 0.50000 0.96451 1.00000
  In1 In 0.81973 0.00000 0.50609 1.00000
  In2 In 0.81973 0.50000 0.00609 1.00000
  In3 In 0.25294 0.00000 0.16809 1.00000
  In4 In 0.25294 0.50000 0.66809 1.00000
  In5 In 0.69175 0.00000 0.67502 1.00000
  In6 In 0.69175 0.50000 0.17502 1.00000
  In7 In 0.45150 0.00000 0.91702 1.00000
  In8 In 0.45150 0.50000 0.41702 1.00000
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