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In2SBr

Alexandria ALEX

Alex-ID: agm002129063 · Space group: P1 (#1)

Basic Information

Formula
In2SBr
Alex-ID
agm002129063
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
267.96
ų
Cell a
5.4984
Å
Cell b
6.4222
Å
Cell c
8.9731
Å
α angle
95.39
°
β angle
106.58
°
γ angle
114.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2SBr
S
2.00 · 25.0%
Br
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
-0.6564
eV/atom
Corrected total energy
-27.9307
eV
Raw total energy
-26.6038
eV

Electronic Structure

Indirect band gap
1.0345
eV
Direct band gap
1.1816
eV
DOS at Fermi level
-0.0027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3120_spg1

Decomposition

InS InBr

Computed at

2021-11-16 15:12:05

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: agm002129063).

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 agm002129063
data_agm002129063
_cell_length_a     5.49843
_cell_length_b     6.42220
_cell_length_c     8.97307
_cell_angle_alpha  95.38735
_cell_angle_beta   106.58358
_cell_angle_gamma  114.52335
_cell_volume       267.96479
_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 0.11768 0.22049 0.81364 1.00000
  S2 S 0.49126 0.82054 0.05727 1.00000
  Br1 Br 0.39803 0.31296 0.30503 1.00000
  Br2 Br 0.24975 0.75249 0.56105 1.00000
  In1 In 0.56829 0.63374 0.79501 1.00000
  In2 In 0.78040 0.94547 0.44148 1.00000
  In3 In 0.51559 0.22124 0.04968 1.00000
  In4 In 0.99079 0.48895 0.96692 1.00000
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