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CsK2OsCl8

Alexandria ALEX

Alex-ID: agm004915840 · Space group: P-1 (#2)

Basic Information

Formula
CsK2OsCl8
Alex-ID
agm004915840
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
409.94
ų
Cell a
6.0608
Å
Cell b
7.1933
Å
Cell c
9.9329
Å
α angle
89.13
°
β angle
90.73
°
γ angle
108.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2OsCl8
Cs
1.00 · 8.3%
K
2.00 · 16.7%
Os
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-1.5542
eV/atom
Corrected total energy
-42.9719
eV
Raw total energy
-42.9719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
5.1416
Total magnetisation
3.0425
μB

Additional Information

Prototype ID

ABC2D8_393_spg10

Decomposition

CsOsCl6 KCl

Computed at

2022-12-23 10:07:15.848259

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: agm004915840).

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 agm004915840
data_agm004915840
_cell_length_a     6.06080
_cell_length_b     7.19330
_cell_length_c     9.93291
_cell_angle_alpha  89.13303
_cell_angle_beta   90.72888
_cell_angle_gamma  108.77625
_cell_volume       409.94039
_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 0.00000 0.00000 0.50000 1.00000
  K1 K 0.52101 0.48811 0.74017 1.00000
  K2 K 0.47899 0.51189 0.25983 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.06583 0.79407 0.16860 1.00000
  Cl2 Cl 0.60999 0.80559 0.99325 1.00000
  Cl3 Cl 0.92144 0.19692 0.16425 1.00000
  Cl4 Cl 0.93417 0.20593 0.83140 1.00000
  Cl5 Cl 0.39001 0.19441 0.00675 1.00000
  Cl6 Cl 0.07856 0.80308 0.83575 1.00000
  Cl7 Cl 0.40238 0.72072 0.50895 1.00000
  Cl8 Cl 0.59762 0.27928 0.49105 1.00000
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