Navigation

HEAS Data Platform · Materials Science Database

SeN

Alexandria ALEX

Alex-ID: agm005221568 · Space group: C2/c (#15)

Basic Information

Formula
SeN
Alex-ID
agm005221568
Elements
2
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
361.77
ų
Cell a
7.5377
Å
Cell b
7.5377
Å
Cell c
6.3754
Å
α angle
87.95
°
β angle
87.95
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SeN
Se
8.00 · 50.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.7301
eV/atom
Formation energy
0.6213
eV/atom
Corrected total energy
-81.6033
eV
Raw total energy
-81.6033
eV

Electronic Structure

Indirect band gap
1.7744
eV
Direct band gap
1.7744
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3412_spg15

Decomposition

SeN

Computed at

2023-05-07 08:50:54.225839

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: agm005221568).

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 agm005221568
data_agm005221568
_cell_length_a     7.53772
_cell_length_b     7.53772
_cell_length_c     6.37537
_cell_angle_alpha  87.95131
_cell_angle_beta   87.95131
_cell_angle_gamma  90.02871
_cell_volume       361.76719
_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
  Se1 Se 0.42732 0.75239 0.42650 1.00000
  Se2 Se 0.95593 0.24770 0.57498 1.00000
  Se3 Se 0.75239 0.42732 0.92650 1.00000
  Se4 Se 0.04407 0.75230 0.42502 1.00000
  Se5 Se 0.57268 0.24761 0.57350 1.00000
  Se6 Se 0.24770 0.95593 0.07498 1.00000
  Se7 Se 0.24761 0.57268 0.07350 1.00000
  Se8 Se 0.75230 0.04407 0.92502 1.00000
  N1 N 0.57054 0.42946 0.75000 1.00000
  N2 N 0.57105 0.05342 0.74707 1.00000
  N3 N 0.05401 0.94599 0.25000 1.00000
  N4 N 0.94599 0.05401 0.75000 1.00000
  N5 N 0.42946 0.57054 0.25000 1.00000
  N6 N 0.94658 0.42895 0.75293 1.00000
  N7 N 0.05342 0.57105 0.24707 1.00000
  N8 N 0.42895 0.94658 0.25293 1.00000
Get direct link