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InSBr2

Alexandria ALEX

Alex-ID: agm002129012 · Space group: P1 (#1)

Basic Information

Formula
InSBr2
Alex-ID
agm002129012
Elements
3
Sites
4
Space group
P1 (#1)
Crystal system
triclinic
Volume
162.11
ų
Cell a
4.0186
Å
Cell b
5.7943
Å
Cell c
7.3669
Å
α angle
85.77
°
β angle
87.78
°
γ angle
71.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSBr2
S
1.00 · 25.0%
Br
2.00 · 50.0%
In
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2313
eV/atom
Formation energy
-0.5801
eV/atom
Corrected total energy
-12.5634
eV
Raw total energy
-11.9000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5938_spg6

Decomposition

InSBr InBr3 In(S4Br)4

Computed at

2021-11-16 14:47:12

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: agm002129012).

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 agm002129012
data_agm002129012
_cell_length_a     4.01858
_cell_length_b     5.79430
_cell_length_c     7.36694
_cell_angle_alpha  85.76687
_cell_angle_beta   87.77719
_cell_angle_gamma  71.39546
_cell_volume       162.10971
_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 0.63930 0.93492 0.91606 1.00000
  Br1 Br 0.64169 0.45612 0.90536 1.00000
  Br2 Br 0.11624 0.14564 0.40457 1.00000
  In1 In 0.09092 0.07852 0.73870 1.00000
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