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InBS4

Alexandria ALEX

Alex-ID: agm003740565 · Space group: P2_1/c (#14)

Basic Information

Formula
InBS4
Alex-ID
agm003740565
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
297.45
ų
Cell a
3.7973
Å
Cell b
5.6842
Å
Cell c
13.7866
Å
α angle
88.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InBS4
In
2.00 · 16.7%
B
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4804
eV/atom
Formation energy
-0.3741
eV/atom
Corrected total energy
-56.4030
eV
Raw total energy
-51.0953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
4.4299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1286_spg14

Decomposition

In2S3 InS12 BS2

Computed at

2022-04-18 07:08:02.876235

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: agm003740565).

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 agm003740565
data_agm003740565
_cell_length_a     3.79730
_cell_length_b     5.68416
_cell_length_c     13.78662
_cell_angle_alpha  88.30698
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.44691
_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
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
  B2 B 0.00000 0.00000 0.00000 1.00000
  S1 S 0.53789 0.12479 0.38261 1.00000
  S2 S 0.03789 0.37521 0.11739 1.00000
  S3 S 0.46211 0.87521 0.61739 1.00000
  S4 S 0.96211 0.62479 0.88261 1.00000
  S5 S 0.59758 0.61693 0.38728 1.00000
  S6 S 0.09758 0.88307 0.11272 1.00000
  S7 S 0.40242 0.38307 0.61272 1.00000
  S8 S 0.90242 0.11693 0.88728 1.00000
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