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Bi2Se3N2

Alexandria ALEX

Alex-ID: agm005555413 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Bi2Se3N2
Alex-ID
agm005555413
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
249.82
ų
Cell a
4.1833
Å
Cell b
9.4263
Å
Cell c
16.4046
Å
α angle
55.59
°
β angle
31.13
°
γ angle
48.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2Se3N2
Bi
2.00 · 28.6%
Se
3.00 · 42.9%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3105
eV/atom
Corrected total energy
-36.3119
eV
Raw total energy
-36.3119
eV

Electronic Structure

Indirect band gap
0.9871
eV
Direct band gap
1.1010
eV
DOS at Fermi level
-0.0257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_791_spg2

Decomposition

Bi2Se3N2

Computed at

2023-06-09 15:29:01.477218

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: agm005555413).

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 agm005555413
data_agm005555413
_cell_length_a     4.18329
_cell_length_b     9.42634
_cell_length_c     16.40459
_cell_angle_alpha  55.58683
_cell_angle_beta   31.13210
_cell_angle_gamma  48.33128
_cell_volume       249.81992
_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
  Bi1 Bi 0.86211 0.28121 0.91538 1.00000
  Bi2 Bi 0.13789 0.71879 0.08462 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.63157 0.45958 0.20197 1.00000
  Se3 Se 0.36843 0.54042 0.79803 1.00000
  N1 N 0.68762 0.94851 0.45442 1.00000
  N2 N 0.31238 0.05149 0.54558 1.00000
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