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IrS2Cl3O7

Alexandria ALEX

Alex-ID: agm005226201 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
IrS2Cl3O7
Alex-ID
agm005226201
Elements
4
Sites
26
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
609.28
ų
Cell a
8.5544
Å
Cell b
10.6468
Å
Cell c
7.0777
Å
α angle
70.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrS2Cl3O7
Ir
2.00 · 7.7%
S
4.00 · 15.4%
Cl
6.00 · 23.1%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.2866
eV/atom
Formation energy
-1.1351
eV/atom
Corrected total energy
-140.6820
eV
Raw total energy
-128.1961
eV

Electronic Structure

Indirect band gap
0.8145
eV
Direct band gap
0.8237
eV
DOS at Fermi level
-0.3745
Total magnetisation
3.9206
μB

Additional Information

Prototype ID

AB2C3D7_49_spg11

Decomposition

IrCl4 SO3 IrO2 Cl2O

Computed at

2023-05-11 00:39:13.655413

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: agm005226201).

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 agm005226201
data_agm005226201
_cell_length_a     8.55444
_cell_length_b     10.64679
_cell_length_c     7.07773
_cell_angle_alpha  70.93882
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       609.27604
_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 0.25000 0.20913 0.18497 1.00000
  Ir2 Ir 0.75000 0.79087 0.81503 1.00000
  S1 S 0.25000 0.45858 0.31276 1.00000
  S2 S 0.75000 0.54142 0.68724 1.00000
  S3 S 0.25000 0.88356 0.43178 1.00000
  S4 S 0.75000 0.11644 0.56822 1.00000
  Cl1 Cl 0.25000 0.43124 0.98958 1.00000
  Cl2 Cl 0.75000 0.56876 0.01042 1.00000
  Cl3 Cl 0.52291 0.21153 0.20710 1.00000
  Cl4 Cl 0.02291 0.78847 0.79290 1.00000
  Cl5 Cl 0.47709 0.78847 0.79290 1.00000
  Cl6 Cl 0.97709 0.21153 0.20710 1.00000
  O1 O 0.25000 0.02660 0.41575 1.00000
  O2 O 0.75000 0.97340 0.58425 1.00000
  O3 O 0.25000 0.14093 0.98504 1.00000
  O4 O 0.75000 0.85907 0.01496 1.00000
  O5 O 0.25000 0.31066 0.40715 1.00000
  O6 O 0.75000 0.68934 0.59285 1.00000
  O7 O 0.39597 0.52352 0.31503 1.00000
  O8 O 0.89597 0.47648 0.68497 1.00000
  O9 O 0.60403 0.47648 0.68497 1.00000
  O10 O 0.10403 0.52352 0.31503 1.00000
  O11 O 0.34060 0.86016 0.24212 1.00000
  O12 O 0.84060 0.13984 0.75788 1.00000
  O13 O 0.65940 0.13984 0.75788 1.00000
  O14 O 0.15940 0.86016 0.24212 1.00000
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