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KZnH6Os

Alexandria ALEX

Alex-ID: agm005098541 · Space group: P1 (#1)

Basic Information

Formula
KZnH6Os
Alex-ID
agm005098541
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
100.05
ų
Cell a
4.8223
Å
Cell b
4.7807
Å
Cell c
5.8155
Å
α angle
99.05
°
β angle
98.90
°
γ angle
49.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZnH6Os
K
1.00 · 11.1%
Zn
1.00 · 11.1%
H
6.00 · 66.7%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.1639
eV/atom
Corrected total energy
-34.5237
eV
Raw total energy
-34.5237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_424_spg1

Decomposition

Zn5HOs K2ZnH8Os ZnH8Os Os

Computed at

2022-12-15 14:11:09.200523

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: agm005098541).

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 agm005098541
data_agm005098541
_cell_length_a     4.82228
_cell_length_b     4.78066
_cell_length_c     5.81553
_cell_angle_alpha  99.04858
_cell_angle_beta   98.89961
_cell_angle_gamma  49.24484
_cell_volume       100.05149
_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 0.00246 0.90829 0.03937 1.00000
  Zn1 Zn 0.70189 0.60157 0.55180 1.00000
  H1 H 0.06879 0.41347 0.29778 1.00000
  H2 H 0.27850 0.14901 0.69529 1.00000
  H3 H 0.53730 0.44107 0.75906 1.00000
  H4 H 0.00124 0.77701 0.53116 1.00000
  H5 H 0.51989 0.42353 0.31385 1.00000
  H6 H 0.50401 0.97674 0.30218 1.00000
  Os1 Os 0.38570 0.30935 0.50940 1.00000
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