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KH8Os

Alexandria ALEX

Alex-ID: agm080904888 · Space group: Cm (#8)

Basic Information

Formula
KH8Os
Alex-ID
agm080904888
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
111.24
ų
Cell a
5.2992
Å
Cell b
5.3474
Å
Cell c
5.4545
Å
α angle
58.70
°
β angle
62.36
°
γ angle
61.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KH8Os
K
1.00 · 10.0%
H
8.00 · 80.0%
Os
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.1314
eV/atom
Corrected total energy
-39.5635
eV
Raw total energy
-39.5635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.9674
eV
DOS at Fermi level
0.2722
Total magnetisation
0.9921
μB

Additional Information

Prototype ID

ABC8_52_spg1

Decomposition

K2H7Os H2 Os

Computed at

2025-02-26 21:51:55

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: agm080904888).

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 agm080904888
data_agm080904888
_cell_length_a     5.29919
_cell_length_b     5.34745
_cell_length_c     5.45455
_cell_angle_alpha  58.70355
_cell_angle_beta   62.36386
_cell_angle_gamma  61.59329
_cell_volume       111.23791
_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 0.16296 0.91645 0.93749 1.00000
  H1 H 0.33682 0.43447 0.46699 1.00000
  H2 H 0.00047 0.05806 0.44993 1.00000
  H3 H 0.99502 0.40700 0.10506 1.00000
  H4 H 0.65065 0.40686 0.10022 1.00000
  H5 H 0.48731 0.56276 0.61143 1.00000
  H6 H 0.90067 0.47113 0.46668 1.00000
  H7 H 0.63324 0.13905 0.76363 1.00000
  H8 H 0.63312 0.73848 0.19822 1.00000
  Os1 Os 0.69974 0.36573 0.40035 1.00000
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