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KGeH6Os

Alexandria ALEX

Alex-ID: agm007659822 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
KGeH6Os
Alex-ID
agm007659822
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
109.21
ų
Cell a
4.6494
Å
Cell b
4.6494
Å
Cell c
5.8667
Å
α angle
86.12
°
β angle
86.12
°
γ angle
119.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGeH6Os
K
1.00 · 11.1%
Ge
1.00 · 11.1%
H
6.00 · 66.7%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-0.0832
eV/atom
Corrected total energy
-37.1366
eV
Raw total energy
-37.1366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
1.3182
Total magnetisation
0.4380
μB

Additional Information

Prototype ID

ABCD6_125_spg5

Decomposition

GeH8 Ge2Os K2H7Os Os

Computed at

2024-02-08 04:57:40

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: agm007659822).

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 agm007659822
data_agm007659822
_cell_length_a     4.64943
_cell_length_b     4.64943
_cell_length_c     5.86675
_cell_angle_alpha  86.11831
_cell_angle_beta   86.11831
_cell_angle_gamma  119.65121
_cell_volume       109.21131
_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 0.03320 0.96680 0.50000 1.00000
  Ge1 Ge 0.32844 0.67156 0.00000 1.00000
  H1 H 0.90679 0.25789 0.82642 1.00000
  H2 H 0.74211 0.09321 0.17358 1.00000
  H3 H 0.25645 0.11792 0.07582 1.00000
  H4 H 0.65863 0.46750 0.25873 1.00000
  H5 H 0.88208 0.74355 0.92418 1.00000
  H6 H 0.53250 0.34137 0.74127 1.00000
  Os1 Os 0.66332 0.33668 0.00000 1.00000
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