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Zn3H3Os

Alexandria ALEX

Alex-ID: agm006474232 · Space group: R-3m (#166)

Basic Information

Formula
Zn3H3Os
Alex-ID
agm006474232
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
160.43
ų
Cell a
7.2241
Å
Cell b
7.2241
Å
Cell c
7.2241
Å
α angle
43.24
°
β angle
43.24
°
γ angle
43.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3H3Os
Zn
6.00 · 42.9%
H
6.00 · 42.9%
Os
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1868
eV/atom
Formation energy
0.0992
eV/atom
Corrected total energy
-48.1780
eV
Raw total energy
-48.1780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_2395_spg148

Decomposition

Zn5HOs ZnH8Os Os

Computed at

2024-02-27 15:18:47.389123

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: agm006474232).

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 agm006474232
data_agm006474232
_cell_length_a     7.22412
_cell_length_b     7.22412
_cell_length_c     7.22412
_cell_angle_alpha  43.23716
_cell_angle_beta   43.23716
_cell_angle_gamma  43.23716
_cell_volume       160.43256
_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
  Zn1 Zn 0.10921 0.61740 0.61222 1.00000
  Zn2 Zn 0.61222 0.10921 0.61740 1.00000
  Zn3 Zn 0.61740 0.61222 0.10921 1.00000
  Zn4 Zn 0.38260 0.38778 0.89079 1.00000
  Zn5 Zn 0.38778 0.89079 0.38260 1.00000
  Zn6 Zn 0.89079 0.38260 0.38778 1.00000
  H1 H 0.99792 0.68415 0.31079 1.00000
  H2 H 0.68415 0.31079 0.99792 1.00000
  H3 H 0.31079 0.99792 0.68415 1.00000
  H4 H 0.68921 0.00208 0.31585 1.00000
  H5 H 0.31585 0.68921 0.00208 1.00000
  H6 H 0.00208 0.31585 0.68921 1.00000
  Os1 Os 0.33284 0.33284 0.33284 1.00000
  Os2 Os 0.66716 0.66716 0.66716 1.00000
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