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K5H6Os

Alexandria ALEX

Alex-ID: agm006136117 · Space group: C2/m (#12)

Basic Information

Formula
K5H6Os
Alex-ID
agm006136117
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.40
ų
Cell a
5.9361
Å
Cell b
5.8770
Å
Cell c
8.2335
Å
α angle
69.09
°
β angle
85.72
°
γ angle
77.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5H6Os
K
5.00 · 41.7%
H
6.00 · 50.0%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
-0.1536
eV/atom
Corrected total energy
-38.0225
eV
Raw total energy
-38.0225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
3.6808
Total magnetisation
0.5643
μB

Additional Information

Prototype ID

AB5C6_102_spg12

Decomposition

K3H7Os K Os

Computed at

2023-07-11 09:36:36.833750

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: agm006136117).

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 agm006136117
data_agm006136117
_cell_length_a     5.93609
_cell_length_b     5.87703
_cell_length_c     8.23346
_cell_angle_alpha  69.09013
_cell_angle_beta   85.72276
_cell_angle_gamma  77.93779
_cell_volume       262.39636
_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 0.50000 0.12921 0.74159 1.00000
  K2 K 0.00000 0.63437 0.73126 1.00000
  K3 K 1.00000 0.36563 0.26874 1.00000
  K4 K 0.50000 0.50000 0.00000 1.00000
  K5 K 0.50000 0.87079 0.25841 1.00000
  H1 H 0.80916 0.80690 1.00000 1.00000
  H2 H 0.83155 0.09247 0.15608 1.00000
  H3 H 0.16845 0.75145 0.15608 1.00000
  H4 H 0.16845 0.90753 0.84392 1.00000
  H5 H 0.83155 0.24855 0.84392 1.00000
  H6 H 0.19084 0.19310 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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