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K5(OsCl6)2

Alexandria ALEX

Alex-ID: agm005643263 · Space group: C2/m (#12)

Basic Information

Formula
K5(OsCl6)2
Alex-ID
agm005643263
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
614.40
ų
Cell a
7.4577
Å
Cell b
9.4252
Å
Cell c
10.0762
Å
α angle
107.56
°
β angle
90.00
°
γ angle
113.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5(OsCl6)2
K
5.00 · 26.3%
Os
2.00 · 10.5%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
-1.5086
eV/atom
Corrected total energy
-71.6797
eV
Raw total energy
-71.6797
eV

Electronic Structure

Indirect band gap
0.0195
eV
Direct band gap
0.0294
eV
DOS at Fermi level
11.7362
Total magnetisation
2.8592
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

K2OsCl6 Os KCl

Computed at

2023-06-23 05:40:54.412390

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: agm005643263).

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 agm005643263
data_agm005643263
_cell_length_a     7.45773
_cell_length_b     9.42520
_cell_length_c     10.07621
_cell_angle_alpha  107.55508
_cell_angle_beta   90.00001
_cell_angle_gamma  113.30511
_cell_volume       614.39592
_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
  K1 K 0.29250 0.58500 0.61090 1.00000
  K2 K 0.31311 0.62621 0.18328 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.68689 0.37379 0.81672 1.00000
  K5 K 0.70750 0.41500 0.38910 1.00000
  Os1 Os 0.75098 0.00000 0.00000 1.00000
  Os2 Os 0.24902 1.00000 1.00000 1.00000
  Cl1 Cl 0.00711 0.01422 0.15283 1.00000
  Cl2 Cl 0.11302 0.71548 0.93635 1.00000
  Cl3 Cl 0.60245 0.71548 0.93635 1.00000
  Cl4 Cl 0.10109 0.70496 0.42340 1.00000
  Cl5 Cl 0.60387 0.70496 0.42340 1.00000
  Cl6 Cl 0.49316 0.98631 0.84438 1.00000
  Cl7 Cl 0.50684 0.01369 0.15562 1.00000
  Cl8 Cl 0.89891 0.29504 0.57660 1.00000
  Cl9 Cl 0.39613 0.29504 0.57660 1.00000
  Cl10 Cl 0.88698 0.28452 0.06365 1.00000
  Cl11 Cl 0.39755 0.28452 0.06365 1.00000
  Cl12 Cl 0.99289 0.98578 0.84717 1.00000
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