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BiI3N

Alexandria ALEX

Alex-ID: agm005755062 · Space group: P-1 (#2)

Basic Information

Formula
BiI3N
Alex-ID
agm005755062
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
440.47
ų
Cell a
6.3625
Å
Cell b
10.8920
Å
Cell c
8.5071
Å
α angle
104.57
°
β angle
113.24
°
γ angle
54.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiI3N
Bi
2.00 · 20.0%
I
6.00 · 60.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
1.0419
eV/atom
Formation energy
0.6312
eV/atom
Corrected total energy
-26.6559
eV
Raw total energy
-26.6559
eV

Electronic Structure

Indirect band gap
1.4920
eV
Direct band gap
1.5211
eV
DOS at Fermi level
-0.0002
Total magnetisation
5.9496
μB

Additional Information

Prototype ID

ABC3_4786_spg11

Decomposition

IN4 BiI3 BiN

Computed at

2023-07-05 03:43:15.041348

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: agm005755062).

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 agm005755062
data_agm005755062
_cell_length_a     6.36248
_cell_length_b     10.89204
_cell_length_c     8.50711
_cell_angle_alpha  104.57120
_cell_angle_beta   113.23761
_cell_angle_gamma  54.43523
_cell_volume       440.47414
_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 0.89710 0.40001 0.52904 1.00000
  Bi2 Bi 0.47106 0.89979 0.52553 1.00000
  I1 I 0.06972 0.13526 0.24697 1.00000
  I2 I 0.29840 0.16460 0.80748 1.00000
  I3 I 0.41788 0.39826 0.47299 1.00000
  I4 I 0.55584 0.65002 0.24706 1.00000
  I5 I 0.95028 0.90158 0.58151 1.00000
  I6 I 0.81225 0.64988 0.80739 1.00000
  N1 N 0.63036 0.38526 0.92081 1.00000
  N2 N 0.73778 0.91445 0.13360 1.00000
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