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ZnH8Os2S

Alexandria ALEX

Alex-ID: agm007197950 · Space group: P-1 (#2)

Basic Information

Formula
ZnH8Os2S
Alex-ID
agm007197950
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
145.10
ų
Cell a
5.2671
Å
Cell b
5.3772
Å
Cell c
5.8174
Å
α angle
95.95
°
β angle
62.42
°
γ angle
95.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH8Os2S
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2287
eV/atom
Formation energy
0.0144
eV/atom
Corrected total energy
-53.6101
eV
Raw total energy
-52.9467
eV

Electronic Structure

Indirect band gap
0.1952
eV
Direct band gap
0.3594
eV
DOS at Fermi level
1.0998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1883_spg2

Decomposition

ZnH8Os H3S ZnS Os

Computed at

2024-01-28 18:22:39.913899

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: agm007197950).

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 agm007197950
data_agm007197950
_cell_length_a     5.26708
_cell_length_b     5.37717
_cell_length_c     5.81737
_cell_angle_alpha  95.95365
_cell_angle_beta   62.41706
_cell_angle_gamma  95.01441
_cell_volume       145.10033
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.14431 0.26492 0.18698 1.00000
  H2 H 0.63056 0.36823 0.89589 1.00000
  H3 H 0.85569 0.73508 0.81302 1.00000
  H4 H 0.04134 0.64925 0.11923 1.00000
  H5 H 0.95866 0.35075 0.88077 1.00000
  H6 H 0.43229 0.11635 0.80537 1.00000
  H7 H 0.56771 0.88365 0.19463 1.00000
  H8 H 0.36944 0.63177 0.10411 1.00000
  Os1 Os 0.29205 0.39451 0.89562 1.00000
  Os2 Os 0.70795 0.60549 0.10438 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
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