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CsOsCl5

Alexandria ALEX

Alex-ID: agm005745802 · Space group: C2/c (#15)

Basic Information

Formula
CsOsCl5
Alex-ID
agm005745802
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
469.68
ų
Cell a
7.8380
Å
Cell b
7.8380
Å
Cell c
9.1610
Å
α angle
72.52
°
β angle
72.52
°
γ angle
63.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsOsCl5
Cs
2.00 · 14.3%
Os
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
-1.2549
eV/atom
Corrected total energy
-54.2795
eV
Raw total energy
-54.2795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0522
eV
DOS at Fermi level
9.0344
Total magnetisation
4.0014
μB

Additional Information

Prototype ID

ABC5_423_spg15

Decomposition

CsOsCl6 Cs2OsCl6 Os

Computed at

2023-07-13 23:21:49.742845

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: agm005745802).

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 agm005745802
data_agm005745802
_cell_length_a     7.83797
_cell_length_b     7.83796
_cell_length_c     9.16097
_cell_angle_alpha  72.52497
_cell_angle_beta   72.52498
_cell_angle_gamma  63.09487
_cell_volume       469.68479
_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
  Cs1 Cs 0.49284 0.50716 0.75000 1.00000
  Cs2 Cs 0.50716 0.49284 0.25000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.32857 0.94042 0.89475 1.00000
  Cl2 Cl 0.33046 0.93002 0.46945 1.00000
  Cl3 Cl 0.94042 0.32857 0.39475 1.00000
  Cl4 Cl 0.91285 0.08715 0.75000 1.00000
  Cl5 Cl 0.06998 0.66954 0.03055 1.00000
  Cl6 Cl 0.93002 0.33046 0.96945 1.00000
  Cl7 Cl 0.08715 0.91285 0.25000 1.00000
  Cl8 Cl 0.05958 0.67143 0.60525 1.00000
  Cl9 Cl 0.66954 0.06998 0.53055 1.00000
  Cl10 Cl 0.67143 0.05958 0.10525 1.00000
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