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SeN

Alexandria ALEX

Alex-ID: agm004462292 · Space group: Pnma (#62)

Basic Information

Formula
SeN
Alex-ID
agm004462292
Elements
2
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
349.52
ų
Cell a
9.7339
Å
Cell b
7.6537
Å
Cell c
4.6916
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.7787
eV/atom
Formation energy
0.6699
eV/atom
Corrected total energy
-80.8259
eV
Raw total energy
-80.8259
eV

Electronic Structure

Indirect band gap
0.1867
eV
Direct band gap
0.1969
eV
DOS at Fermi level
2.8290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3038_spg62

Decomposition

SeN

Computed at

2022-05-30 10:32:53.049342

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: agm004462292).

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 agm004462292
data_agm004462292
_cell_length_a     9.73389
_cell_length_b     7.65368
_cell_length_c     4.69156
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.52147
_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 0.99453 0.25000 0.79216 1.00000
  Se2 Se 0.49453 0.25000 0.70784 1.00000
  Se3 Se 0.00547 0.75000 0.20784 1.00000
  Se4 Se 0.50547 0.75000 0.29216 1.00000
  Se5 Se 0.79358 0.25000 0.29102 1.00000
  Se6 Se 0.29358 0.25000 0.20898 1.00000
  Se7 Se 0.20642 0.75000 0.70898 1.00000
  Se8 Se 0.70642 0.75000 0.79102 1.00000
  N1 N 0.96904 0.25000 0.41256 1.00000
  N2 N 0.46904 0.25000 0.08744 1.00000
  N3 N 0.03096 0.75000 0.58744 1.00000
  N4 N 0.53096 0.75000 0.91256 1.00000
  N5 N 0.81842 0.25000 0.91339 1.00000
  N6 N 0.31842 0.25000 0.58661 1.00000
  N7 N 0.18158 0.75000 0.08661 1.00000
  N8 N 0.68158 0.75000 0.41339 1.00000
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