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OsC4(ClO2)2

Alexandria ALEX

Alex-ID: agm005258291 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
OsC4(ClO2)2
Alex-ID
agm005258291
Elements
4
Sites
22
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
463.41
ų
Cell a
6.1580
Å
Cell b
6.1580
Å
Cell c
12.2202
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsC4(ClO2)2
Os
2.00 · 9.1%
C
8.00 · 36.4%
Cl
4.00 · 18.2%
O
8.00 · 36.4%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
-1.0447
eV/atom
Corrected total energy
-163.9152
eV
Raw total energy
-158.2968
eV

Electronic Structure

Indirect band gap
2.3435
eV
Direct band gap
2.3924
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_46_spg136

Decomposition

OsCl4 CO2 Os C

Computed at

2023-05-08 20:48:03.889673

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: agm005258291).

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 agm005258291
data_agm005258291
_cell_length_a     6.15804
_cell_length_b     6.15804
_cell_length_c     12.22017
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       463.40730
_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 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  C1 C 0.65889 0.65889 0.38529 1.00000
  C2 C 0.34111 0.34111 0.38529 1.00000
  C3 C 0.34111 0.34111 0.61471 1.00000
  C4 C 0.15889 0.84111 0.11471 1.00000
  C5 C 0.84111 0.15889 0.11471 1.00000
  C6 C 0.84111 0.15889 0.88529 1.00000
  C7 C 0.65889 0.65889 0.61471 1.00000
  C8 C 0.15889 0.84111 0.88529 1.00000
  Cl1 Cl 0.28047 0.28047 0.00000 1.00000
  Cl2 Cl 0.71953 0.71953 0.00000 1.00000
  Cl3 Cl 0.78047 0.21953 0.50000 1.00000
  Cl4 Cl 0.21953 0.78047 0.50000 1.00000
  O1 O 0.24862 0.75138 0.18361 1.00000
  O2 O 0.74862 0.74862 0.31639 1.00000
  O3 O 0.75138 0.24862 0.18361 1.00000
  O4 O 0.75138 0.24862 0.81639 1.00000
  O5 O 0.25138 0.25138 0.68361 1.00000
  O6 O 0.25138 0.25138 0.31639 1.00000
  O7 O 0.74862 0.74862 0.68361 1.00000
  O8 O 0.24862 0.75138 0.81639 1.00000
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