Navigation

HEAS Data Platform · Materials Science Database

GaSnIrS2

Alexandria ALEX

Alex-ID: agm002128686 · Space group: P1 (#1)

Basic Information

Formula
GaSnIrS2
Alex-ID
agm002128686
Elements
4
Sites
5
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.01
ų
Cell a
3.6850
Å
Cell b
4.8656
Å
Cell c
6.2746
Å
α angle
74.45
°
β angle
74.00
°
γ angle
82.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSnIrS2
S
2.00 · 40.0%
Ir
1.00 · 20.0%
Sn
1.00 · 20.0%
Ga
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3070
eV/atom
Formation energy
-0.4821
eV/atom
Corrected total energy
-26.5584
eV
Raw total energy
-25.2315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1584
eV
DOS at Fermi level
1.0406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1400_spg1

Decomposition

Sn3Ir2S3 GaIr Ga2S3

Computed at

2021-11-16 14:08:22

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: agm002128686).

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 agm002128686
data_agm002128686
_cell_length_a     3.68501
_cell_length_b     4.86559
_cell_length_c     6.27464
_cell_angle_alpha  74.45135
_cell_angle_beta   74.00237
_cell_angle_gamma  82.64315
_cell_volume       104.00957
_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 0.25808 0.00591 0.94418 1.00000
  S2 S 0.49490 0.94179 0.44475 1.00000
  Ir1 Ir 0.87075 0.97719 0.69069 1.00000
  Sn1 Sn 0.85413 0.45525 0.30199 1.00000
  Ga1 Ga 0.93275 0.44407 0.79913 1.00000
Get direct link