Navigation

HEAS Data Platform · Materials Science Database

Bi4Te3N2

Alexandria ALEX

Alex-ID: agm005502790 · Space group: C2/m (#12)

Basic Information

Formula
Bi4Te3N2
Alex-ID
agm005502790
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.44
ų
Cell a
7.9922
Å
Cell b
7.9922
Å
Cell c
9.6599
Å
α angle
58.31
°
β angle
58.31
°
γ angle
29.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi4Te3N2
Bi
4.00 · 44.4%
Te
3.00 · 33.3%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2227
eV/atom
Formation energy
0.0301
eV/atom
Corrected total energy
-40.5830
eV
Raw total energy
-40.5830
eV

Electronic Structure

Indirect band gap
0.1640
eV
Direct band gap
0.7494
eV
DOS at Fermi level
0.0683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_28_spg12

Decomposition

Bi2Te3 BiN

Computed at

2023-03-19 14:13:54.005956

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: agm005502790).

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 agm005502790
data_agm005502790
_cell_length_a     7.99218
_cell_length_b     7.99218
_cell_length_c     9.65992
_cell_angle_alpha  58.30858
_cell_angle_beta   58.30858
_cell_angle_gamma  29.93958
_cell_volume       258.43582
_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 0.13721 0.13721 0.57366 1.00000
  Bi2 Bi 0.86279 0.86279 0.42634 1.00000
  Bi3 Bi 0.31532 0.31532 0.12739 1.00000
  Bi4 Bi 0.68468 0.68468 0.87261 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.36168 0.36168 0.72362 1.00000
  Te3 Te 0.63832 0.63832 0.27638 1.00000
  N1 N 0.30700 0.30700 0.37035 1.00000
  N2 N 0.69300 0.69300 0.62965 1.00000
Get direct link