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Zn(HSe)2

Alexandria ALEX

Alex-ID: agm005963698 · Space group: P-1 (#2)

Basic Information

Formula
Zn(HSe)2
Alex-ID
agm005963698
Elements
3
Sites
5
Space group
P-1 (#2)
Crystal system
triclinic
Volume
116.77
ų
Cell a
4.1765
Å
Cell b
5.4401
Å
Cell c
8.7284
Å
α angle
50.34
°
β angle
60.58
°
γ angle
50.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(HSe)2
Zn
1.00 · 20.0%
H
2.00 · 40.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2037
eV/atom
Formation energy
-0.1333
eV/atom
Corrected total energy
-15.4054
eV
Raw total energy
-15.4054
eV

Electronic Structure

Indirect band gap
2.0207
eV
Direct band gap
2.0207
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2367_spg2

Decomposition

H2Se ZnSe

Computed at

2023-07-09 23:41:29.106591

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: agm005963698).

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 agm005963698
data_agm005963698
_cell_length_a     4.17648
_cell_length_b     5.44007
_cell_length_c     8.72837
_cell_angle_alpha  50.33636
_cell_angle_beta   60.57521
_cell_angle_gamma  50.63304
_cell_volume       116.77116
_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 0.86833 0.67388 0.88382 1.00000
  H2 H 0.13167 0.32612 0.11618 1.00000
  Se1 Se 0.56152 0.00286 0.74056 1.00000
  Se2 Se 0.43848 0.99714 0.25944 1.00000
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