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OsCl4

Alexandria ALEX

Alex-ID: agm010179159 · Space group: C2/c (#15)

Basic Information

Formula
OsCl4
Alex-ID
agm010179159
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
291.25
ų
Cell a
7.4478
Å
Cell b
7.4478
Å
Cell c
5.9776
Å
α angle
87.22
°
β angle
87.22
°
γ angle
61.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsCl4
Os
2.00 · 20.0%
Cl
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-0.8319
eV/atom
Corrected total energy
-40.8098
eV
Raw total energy
-40.8098
eV

Electronic Structure

Indirect band gap
0.0287
eV
Direct band gap
0.0511
eV
DOS at Fermi level
4.4128
Total magnetisation
4.0077
μB

Additional Information

Prototype ID

AB4_304_spg74

Decomposition

OsCl4

Computed at

2024-08-25 19:41:28.441046

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: agm010179159).

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 agm010179159
data_agm010179159
_cell_length_a     7.44782
_cell_length_b     7.44782
_cell_length_c     5.97764
_cell_angle_alpha  87.22066
_cell_angle_beta   87.22066
_cell_angle_gamma  61.61588
_cell_volume       291.25176
_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 0.61809 0.38191 0.25000 1.00000
  Os2 Os 0.38191 0.61809 0.75000 1.00000
  Cl1 Cl 0.28366 0.50792 0.09307 1.00000
  Cl2 Cl 0.49208 0.71634 0.40693 1.00000
  Cl3 Cl 0.71634 0.49208 0.90693 1.00000
  Cl4 Cl 0.50792 0.28366 0.59307 1.00000
  Cl5 Cl 0.92967 0.28723 0.38795 1.00000
  Cl6 Cl 0.71277 0.07033 0.11205 1.00000
  Cl7 Cl 0.07033 0.71277 0.61205 1.00000
  Cl8 Cl 0.28723 0.92967 0.88795 1.00000
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