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Os(ICl3)2

Alexandria ALEX

Alex-ID: agm005641287 · Space group: C2/c (#15)

Basic Information

Formula
Os(ICl3)2
Alex-ID
agm005641287
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
933.08
ų
Cell a
8.4029
Å
Cell b
11.7228
Å
Cell c
11.7228
Å
α angle
76.37
°
β angle
64.11
°
γ angle
64.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os(ICl3)2
Os
2.00 · 11.1%
I
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1624
eV/atom
Formation energy
-0.5268
eV/atom
Corrected total energy
-53.1894
eV
Raw total energy
-53.1894
eV

Electronic Structure

Indirect band gap
0.8695
eV
Direct band gap
0.8695
eV
DOS at Fermi level
-0.7603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2065_spg15

Decomposition

OsICl6 I

Computed at

2023-07-06 22:20:31.206405

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: agm005641287).

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 agm005641287
data_agm005641287
_cell_length_a     8.40286
_cell_length_b     11.72281
_cell_length_c     11.72281
_cell_angle_alpha  76.36864
_cell_angle_beta   64.10550
_cell_angle_gamma  64.10550
_cell_volume       933.07825
_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
  Os1 Os 0.25000 0.87570 0.12430 1.00000
  Os2 Os 0.75000 0.12430 0.87570 1.00000
  I1 I 0.54082 0.35378 0.35428 1.00000
  I2 I 0.95918 0.64572 0.64622 1.00000
  I3 I 0.45918 0.64622 0.64572 1.00000
  I4 I 0.04082 0.35428 0.35378 1.00000
  Cl1 Cl 0.79051 0.25083 0.45699 1.00000
  Cl2 Cl 0.70949 0.54301 0.74917 1.00000
  Cl3 Cl 0.20949 0.74917 0.54301 1.00000
  Cl4 Cl 0.29051 0.45699 0.25083 1.00000
  Cl5 Cl 0.00715 0.15107 0.72584 1.00000
  Cl6 Cl 0.49285 0.27416 0.84893 1.00000
  Cl7 Cl 0.99285 0.84893 0.27416 1.00000
  Cl8 Cl 0.50715 0.72584 0.15107 1.00000
  Cl9 Cl 0.73420 0.14136 0.06410 1.00000
  Cl10 Cl 0.76580 0.93590 0.85864 1.00000
  Cl11 Cl 0.26580 0.85864 0.93590 1.00000
  Cl12 Cl 0.23420 0.06410 0.14136 1.00000
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