Navigation

HEAS Data Platform · Materials Science Database

KH6Os

Alexandria ALEX

Alex-ID: agm076200724 · Space group: Pm (#6)

Basic Information

Formula
KH6Os
Alex-ID
agm076200724
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
75.08
ų
Cell a
3.1222
Å
Cell b
6.5369
Å
Cell c
5.2175
Å
α angle
73.84
°
β angle
53.38
°
γ angle
61.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KH6Os
K
1.00 · 12.5%
H
6.00 · 75.0%
Os
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1161
eV/atom
Formation energy
-0.0906
eV/atom
Corrected total energy
-32.4952
eV
Raw total energy
-32.4952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.2523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_34_spg2

Decomposition

K2H7Os H2 Os

Computed at

2025-06-26 21:00:03

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: agm076200724).

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 agm076200724
data_agm076200724
_cell_length_a     3.12220
_cell_length_b     6.53690
_cell_length_c     5.21752
_cell_angle_alpha  73.84037
_cell_angle_beta   53.38421
_cell_angle_gamma  61.46143
_cell_volume       75.08368
_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 0.40277 0.23665 0.39138 1.00000
  H1 H 0.65992 0.68769 0.68238 1.00000
  H2 H 0.38159 0.66224 0.48889 1.00000
  H3 H 0.49732 0.94776 0.08363 1.00000
  H4 H 0.88721 0.94479 0.70126 1.00000
  H5 H 0.24434 0.39856 0.88779 1.00000
  H6 H 0.23473 0.67425 0.12415 1.00000
  Os1 Os 0.94212 0.69806 0.89053 1.00000
Get direct link