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Zn(H3Os)4

Alexandria ALEX

Alex-ID: agm006493545 · Space group: Im-3m (#229)

Basic Information

Formula
Zn(H3Os)4
Alex-ID
agm006493545
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
125.19
ų
Cell a
5.4584
Å
Cell b
5.4584
Å
Cell c
5.4584
Å
α angle
109.52
°
β angle
109.52
°
γ angle
109.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(H3Os)4
Zn
1.00 · 5.9%
H
12.00 · 70.6%
Os
4.00 · 23.5%

Energy & Stability

Energy above hull
0.3562
eV/atom
Formation energy
0.2893
eV/atom
Corrected total energy
-80.1566
eV
Raw total energy
-80.1566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_95_spg204

Decomposition

ZnH8Os Os H2

Computed at

2024-02-26 10:36:52

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: agm006493545).

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 agm006493545
data_agm006493545
_cell_length_a     5.45836
_cell_length_b     5.45836
_cell_length_c     5.45836
_cell_angle_alpha  109.52157
_cell_angle_beta   109.52157
_cell_angle_gamma  109.37057
_cell_volume       125.18827
_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 0.99998 0.99998 0.00000 1.00000
  H1 H 0.66934 0.33887 0.66954 1.00000
  H2 H 0.33887 0.66934 0.66954 1.00000
  H3 H 0.67003 0.67003 0.33986 1.00000
  H4 H 0.00052 0.33089 0.66963 1.00000
  H5 H 0.33016 0.33016 0.66014 1.00000
  H6 H 0.66127 0.33089 0.33037 1.00000
  H7 H 0.67003 0.33016 0.00000 1.00000
  H8 H 0.33016 0.67003 0.00000 1.00000
  H9 H 0.99980 0.66934 0.33046 1.00000
  H10 H 0.33089 0.00052 0.66963 1.00000
  H11 H 0.66934 0.99980 0.33046 1.00000
  H12 H 0.33089 0.66127 0.33037 1.00000
  Os1 Os 0.49999 0.49999 0.49990 1.00000
  Os2 Os 0.00008 0.49999 0.00000 1.00000
  Os3 Os 0.49999 0.00008 0.00000 1.00000
  Os4 Os 0.00008 0.00008 0.50010 1.00000
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