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ZnSe5

Alexandria ALEX

Alex-ID: agm005426038 · Space group: Cm (#8)

Basic Information

Formula
ZnSe5
Alex-ID
agm005426038
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
209.78
ų
Cell a
7.7200
Å
Cell b
7.7200
Å
Cell c
7.7891
Å
α angle
68.72
°
β angle
68.72
°
γ angle
29.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSe5
Zn
1.00 · 16.7%
Se
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1778
eV/atom
Formation energy
-0.0579
eV/atom
Corrected total energy
-19.0789
eV
Raw total energy
-19.0789
eV

Electronic Structure

Indirect band gap
0.3896
eV
Direct band gap
0.4029
eV
DOS at Fermi level
0.0874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_284_spg8

Decomposition

ZnSe Se

Computed at

2023-03-22 03:18:49.536452

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: agm005426038).

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 agm005426038
data_agm005426038
_cell_length_a     7.72002
_cell_length_b     7.72002
_cell_length_c     7.78911
_cell_angle_alpha  68.71591
_cell_angle_beta   68.71591
_cell_angle_gamma  29.17561
_cell_volume       209.77988
_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 0.26663 0.26663 0.07304 1.00000
  Se1 Se 0.00040 0.00040 0.92881 1.00000
  Se2 Se 0.26756 0.26756 0.77034 1.00000
  Se3 Se 0.75016 0.75016 0.27610 1.00000
  Se4 Se 0.63404 0.63404 0.86457 1.00000
  Se5 Se 0.91455 0.91455 0.25381 1.00000
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