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Zn5H6Se

Alexandria ALEX

Alex-ID: agm098552809 · Space group: F-43m (#216)

Basic Information

Formula
Zn5H6Se
Alex-ID
agm098552809
Elements
3
Sites
12
Space group
F-43m (#216)
Crystal system
cubic
Volume
144.45
ų
Cell a
5.8895
Å
Cell b
5.8895
Å
Cell c
5.8895
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5H6Se
Zn
5.00 · 41.7%
H
6.00 · 50.0%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.5842
eV/atom
Formation energy
0.4351
eV/atom
Corrected total energy
-24.0992
eV
Raw total energy
-24.0992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4826
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C6_825_spg216

Decomposition

ZnH2 Zn ZnSe

Computed at

2025-04-29 17:49:21

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: agm098552809).

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 agm098552809
data_agm098552809
_cell_length_a     5.88951
_cell_length_b     5.88951
_cell_length_c     5.88951
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       144.45142
_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 0.12855 0.12855 0.61436 1.00000
  Zn2 Zn 0.12855 0.61436 0.12855 1.00000
  Zn3 Zn 0.12855 0.12855 0.12855 1.00000
  Zn4 Zn 0.61436 0.12855 0.12855 1.00000
  Zn5 Zn 0.75000 0.75000 0.75000 1.00000
  H1 H 0.24717 0.75283 0.75283 1.00000
  H2 H 0.24717 0.75283 0.24717 1.00000
  H3 H 0.75283 0.24717 0.24717 1.00000
  H4 H 0.75283 0.24717 0.75283 1.00000
  H5 H 0.24717 0.24717 0.75283 1.00000
  H6 H 0.75283 0.75283 0.24717 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
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