Navigation

HEAS Data Platform · Materials Science Database

Ir(SCl3)2

Alexandria ALEX

Alex-ID: agm005781908 · Space group: P2/m (#10)

Basic Information

Formula
Ir(SCl3)2
Alex-ID
agm005781908
Elements
3
Sites
9
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
275.59
ų
Cell a
3.5371
Å
Cell b
8.1442
Å
Cell c
10.3368
Å
α angle
79.18
°
β angle
70.80
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir(SCl3)2
Ir
1.00 · 11.1%
S
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
-0.7807
eV/atom
Corrected total energy
-31.6650
eV
Raw total energy
-30.3381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3198_spg10

Decomposition

Ir2(S3Cl2)3 IrS3Cl11 IrCl3

Computed at

2023-07-09 17:26:14.214465

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: agm005781908).

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 agm005781908
data_agm005781908
_cell_length_a     3.53706
_cell_length_b     8.14419
_cell_length_c     10.33679
_cell_angle_alpha  79.18219
_cell_angle_beta   70.80112
_cell_angle_gamma  90.01702
_cell_volume       275.59080
_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
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  S1 S 0.56332 0.61770 0.43447 1.00000
  S2 S 0.43668 0.38230 0.56553 1.00000
  Cl1 Cl 0.58878 0.24853 0.41231 1.00000
  Cl2 Cl 0.23322 0.02578 0.75787 1.00000
  Cl3 Cl 0.41122 0.75147 0.58769 1.00000
  Cl4 Cl 0.51767 0.19737 0.98178 1.00000
  Cl5 Cl 0.76678 0.97422 0.24213 1.00000
  Cl6 Cl 0.48233 0.80263 0.01822 1.00000
Get direct link