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Bi4Se3N2

Alexandria ALEX

Alex-ID: agm005241909 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Bi4Se3N2
Alex-ID
agm005241909
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
455.80
ų
Cell a
4.0245
Å
Cell b
7.1925
Å
Cell c
15.7466
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi4Se3N2
Bi
8.00 · 44.4%
Se
6.00 · 33.3%
N
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2885
eV/atom
Formation energy
0.0111
eV/atom
Corrected total energy
-83.6014
eV
Raw total energy
-83.6014
eV

Electronic Structure

Indirect band gap
0.2909
eV
Direct band gap
0.6533
eV
DOS at Fermi level
0.0656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_3_spg58

Decomposition

Bi2Se3 BiN

Computed at

2023-05-07 15:05:04.921936

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: agm005241909).

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 agm005241909
data_agm005241909
_cell_length_a     4.02448
_cell_length_b     7.19248
_cell_length_c     15.74659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       455.80025
_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 0.50000 0.70449 0.93416 1.00000
  Bi2 Bi 0.50000 0.29551 0.06584 1.00000
  Bi3 Bi 0.00000 0.20449 0.56584 1.00000
  Bi4 Bi 0.00000 0.79551 0.43416 1.00000
  Bi5 Bi 0.50000 0.78215 0.64760 1.00000
  Bi6 Bi 0.50000 0.21785 0.35240 1.00000
  Bi7 Bi 0.00000 0.28215 0.85240 1.00000
  Bi8 Bi 0.00000 0.71785 0.14760 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.50000 0.84779 0.28764 1.00000
  Se4 Se 0.50000 0.15221 0.71236 1.00000
  Se5 Se 0.00000 0.34779 0.21236 1.00000
  Se6 Se 0.00000 0.65221 0.78764 1.00000
  N1 N 0.50000 0.61634 0.07550 1.00000
  N2 N 0.50000 0.38366 0.92450 1.00000
  N3 N 0.00000 0.11634 0.42450 1.00000
  N4 N 0.00000 0.88366 0.57550 1.00000
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