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K2H7Os

Alexandria ALEX

Alex-ID: agm007299674 · Space group: P-1 (#2)

Basic Information

Formula
K2H7Os
Alex-ID
agm007299674
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
245.30
ų
Cell a
6.6764
Å
Cell b
5.8614
Å
Cell c
8.5217
Å
α angle
109.33
°
β angle
104.41
°
γ angle
117.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2H7Os
K
4.00 · 20.0%
H
14.00 · 70.0%
Os
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3307
eV/atom
Corrected total energy
-78.8395
eV
Raw total energy
-78.8395
eV

Electronic Structure

Indirect band gap
2.5951
eV
Direct band gap
2.5951
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1965_spg2

Decomposition

K2H7Os

Computed at

2025-03-10 07:46:54

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: agm007299674).

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 agm007299674
data_agm007299674
_cell_length_a     6.67644
_cell_length_b     5.86140
_cell_length_c     8.52173
_cell_angle_alpha  109.32609
_cell_angle_beta   104.40843
_cell_angle_gamma  117.39537
_cell_volume       245.29902
_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 0.67140 0.75771 0.34078 1.00000
  K2 K 0.71299 0.03007 0.83504 1.00000
  K3 K 0.28701 0.96993 0.16496 1.00000
  K4 K 0.32860 0.24229 0.65922 1.00000
  H1 H 0.92446 0.54964 0.21325 1.00000
  H2 H 0.65634 0.47859 0.53669 1.00000
  H3 H 0.86160 0.63363 0.84792 1.00000
  H4 H 0.02503 0.11230 0.29172 1.00000
  H5 H 0.29313 0.79171 0.41955 1.00000
  H6 H 0.97811 0.62572 0.48181 1.00000
  H7 H 0.74506 0.13842 0.18042 1.00000
  H8 H 0.25494 0.86158 0.81958 1.00000
  H9 H 0.02189 0.37428 0.51819 1.00000
  H10 H 0.70687 0.20829 0.58045 1.00000
  H11 H 0.97497 0.88770 0.70828 1.00000
  H12 H 0.13840 0.36637 0.15208 1.00000
  H13 H 0.34366 0.52141 0.46331 1.00000
  H14 H 0.07554 0.45036 0.78675 1.00000
  Os1 Os 0.06060 0.42863 0.32531 1.00000
  Os2 Os 0.93940 0.57137 0.67469 1.00000
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