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Cs6OsCl12

Alexandria ALEX

Alex-ID: agm006114080 · Space group: R-3 (#148)

Basic Information

Formula
Cs6OsCl12
Alex-ID
agm006114080
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
905.94
ų
Cell a
9.6979
Å
Cell b
9.6979
Å
Cell c
9.6979
Å
α angle
86.07
°
β angle
86.07
°
γ angle
86.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6OsCl12
Cs
6.00 · 31.6%
Os
1.00 · 5.3%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-1.7058
eV/atom
Corrected total energy
-63.8243
eV
Raw total energy
-63.8243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.0795
Total magnetisation
1.4114
μB

Additional Information

Prototype ID

AB6C12_56_spg148

Decomposition

CsCl3 Cs2OsCl6 CsCl

Computed at

2023-08-25 17:53:30.340321

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: agm006114080).

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 agm006114080
data_agm006114080
_cell_length_a     9.69793
_cell_length_b     9.69793
_cell_length_c     9.69793
_cell_angle_alpha  86.07273
_cell_angle_beta   86.07273
_cell_angle_gamma  86.07272
_cell_volume       905.94389
_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 0.99900 0.23997 0.53019 1.00000
  Cs2 Cs 0.76003 0.46981 0.00100 1.00000
  Cs3 Cs 0.46981 0.00100 0.76003 1.00000
  Cs4 Cs 0.00100 0.76003 0.46981 1.00000
  Cs5 Cs 0.23997 0.53019 0.99900 1.00000
  Cs6 Cs 0.53019 0.99900 0.23997 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.26120 0.98603 0.48990 1.00000
  Cl2 Cl 0.98603 0.48990 0.26120 1.00000
  Cl3 Cl 0.48990 0.26120 0.98603 1.00000
  Cl4 Cl 0.73880 0.01397 0.51010 1.00000
  Cl5 Cl 0.01397 0.51010 0.73880 1.00000
  Cl6 Cl 0.51010 0.73880 0.01397 1.00000
  Cl7 Cl 0.08921 0.86520 0.82250 1.00000
  Cl8 Cl 0.17750 0.91079 0.13480 1.00000
  Cl9 Cl 0.13480 0.17750 0.91079 1.00000
  Cl10 Cl 0.91079 0.13480 0.17750 1.00000
  Cl11 Cl 0.82250 0.08921 0.86520 1.00000
  Cl12 Cl 0.86520 0.82250 0.08921 1.00000
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