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InSBr2

Alexandria ALEX

Alex-ID: agm002129015 · Space group: P-1 (#2)

Basic Information

Formula
InSBr2
Alex-ID
agm002129015
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
264.04
ų
Cell a
6.3666
Å
Cell b
6.3767
Å
Cell c
7.4531
Å
α angle
80.67
°
β angle
73.59
°
γ angle
65.63
°

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
0.0489
eV/atom
Formation energy
-0.7625
eV/atom
Corrected total energy
-26.5856
eV
Raw total energy
-25.2586
eV

Electronic Structure

Indirect band gap
1.5823
eV
Direct band gap
1.9187
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6685_spg2

Decomposition

InSBr InBr3 In(S4Br)4

Computed at

2021-11-16 14:46:27

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: agm002129015).

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 agm002129015
data_agm002129015
_cell_length_a     6.36657
_cell_length_b     6.37665
_cell_length_c     7.45311
_cell_angle_alpha  80.67286
_cell_angle_beta   73.58685
_cell_angle_gamma  65.63482
_cell_volume       264.03696
_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 0.09973 0.57555 0.89750 1.00000
  S2 S 0.90027 0.42445 0.10250 1.00000
  Br1 Br 0.80806 0.23766 0.70423 1.00000
  Br2 Br 0.19194 0.76234 0.29577 1.00000
  Br3 Br 0.44841 0.89463 0.77961 1.00000
  Br4 Br 0.55159 0.10537 0.22039 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
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