Navigation

HEAS Data Platform · Materials Science Database

Zn2H8Os3

Alexandria ALEX

Alex-ID: agm006392020 · Space group: P-1 (#2)

Basic Information

Formula
Zn2H8Os3
Alex-ID
agm006392020
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
122.64
ų
Cell a
4.8598
Å
Cell b
5.1178
Å
Cell c
6.1064
Å
α angle
59.17
°
β angle
76.44
°
γ angle
70.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2H8Os3
Zn
2.00 · 15.4%
H
8.00 · 61.5%
Os
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2605
eV/atom
Formation energy
0.1675
eV/atom
Corrected total energy
-59.9861
eV
Raw total energy
-59.9861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
4.6543
Total magnetisation
0.4452
μB

Additional Information

Prototype ID

A2B3C8_288_spg12

Decomposition

Zn5HOs ZnH8Os Os

Computed at

2024-03-01 01:31:43.291732

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: agm006392020).

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 agm006392020
data_agm006392020
_cell_length_a     4.85978
_cell_length_b     5.11777
_cell_length_c     6.10643
_cell_angle_alpha  59.16959
_cell_angle_beta   76.43997
_cell_angle_gamma  70.62380
_cell_volume       122.63661
_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 0.32161 0.80873 0.68432 1.00000
  Zn2 Zn 0.67839 0.19127 0.31568 1.00000
  H1 H 0.33443 0.44885 0.44854 1.00000
  H2 H 0.66557 0.55115 0.55146 1.00000
  H3 H 0.55392 0.81016 0.93833 1.00000
  H4 H 0.44608 0.18984 0.06167 1.00000
  H5 H 0.90207 0.63748 0.20400 1.00000
  H6 H 0.88533 0.08929 0.70477 1.00000
  H7 H 0.11467 0.91071 0.29523 1.00000
  H8 H 0.09793 0.36252 0.79600 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.49084 0.21972 0.74734 1.00000
  Os3 Os 0.50916 0.78028 0.25266 1.00000
Get direct link