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In5(AsS)3

Alexandria ALEX

Alex-ID: agm005687009 · Space group: Pmm2 (#25)

Basic Information

Formula
In5(AsS)3
Alex-ID
agm005687009
Elements
3
Sites
11
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
326.23
ų
Cell a
4.2322
Å
Cell b
6.0814
Å
Cell c
12.6752
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5(AsS)3
In
5.00 · 45.5%
As
3.00 · 27.3%
S
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-0.5201
eV/atom
Corrected total energy
-45.8998
eV
Raw total energy
-43.9094
eV

Electronic Structure

Indirect band gap
0.2153
eV
Direct band gap
0.2158
eV
DOS at Fermi level
0.2284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_11_spg25

Decomposition

In2S3 InAs

Computed at

2023-06-23 01:18:35.002065

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: agm005687009).

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 agm005687009
data_agm005687009
_cell_length_a     4.23220
_cell_length_b     6.08138
_cell_length_c     12.67519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.22871
_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 1.00000 0.98979 0.15379 1.00000
  In2 In 0.00000 0.98979 0.84621 1.00000
  In3 In 0.00000 0.01840 0.50000 1.00000
  In4 In 0.50000 0.51293 0.67504 1.00000
  In5 In 0.50000 0.51293 0.32496 1.00000
  As1 As 0.00000 0.25285 0.67704 1.00000
  As2 As 0.50000 0.75658 0.50000 1.00000
  As3 As 1.00000 0.25285 0.32296 1.00000
  S1 S 0.50000 0.74437 0.15918 1.00000
  S2 S 0.00000 0.22514 0.00000 1.00000
  S3 S 0.50000 0.74437 0.84082 1.00000
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