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In3SbS3

Alexandria ALEX

Alex-ID: agm003548848 · Space group: R-3 (#148)

Basic Information

Formula
In3SbS3
Alex-ID
agm003548848
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
407.51
ų
Cell a
6.7656
Å
Cell b
6.7656
Å
Cell c
10.9970
Å
α angle
72.08
°
β angle
72.08
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3SbS3
In
6.00 · 42.9%
Sb
2.00 · 14.3%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1372
eV/atom
Formation energy
-0.5817
eV/atom
Corrected total energy
-57.7708
eV
Raw total energy
-53.7901
eV

Electronic Structure

Indirect band gap
0.3643
eV
Direct band gap
0.5728
eV
DOS at Fermi level
0.6222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_484_spg148

Decomposition

Sb InS

Computed at

2022-04-04 10:21:05.311398

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: agm003548848).

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 agm003548848
data_agm003548848
_cell_length_a     6.76562
_cell_length_b     6.76562
_cell_length_c     10.99702
_cell_angle_alpha  72.08465
_cell_angle_beta   72.08465
_cell_angle_gamma  60.00000
_cell_volume       407.50763
_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 0.27033 0.57367 0.21819 1.00000
  In2 In 0.93781 0.27033 0.21819 1.00000
  In3 In 0.57367 0.93781 0.21819 1.00000
  In4 In 0.42633 0.06219 0.78181 1.00000
  In5 In 0.06219 0.72967 0.78181 1.00000
  In6 In 0.72967 0.42633 0.78181 1.00000
  Sb1 Sb 0.32750 0.32750 0.01750 1.00000
  Sb2 Sb 0.67250 0.67250 0.98250 1.00000
  S1 S 0.42343 0.78562 0.66577 1.00000
  S2 S 0.78562 0.12518 0.66577 1.00000
  S3 S 0.12518 0.42343 0.66577 1.00000
  S4 S 0.87482 0.57657 0.33423 1.00000
  S5 S 0.21438 0.87482 0.33423 1.00000
  S6 S 0.57657 0.21438 0.33423 1.00000
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