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BiNF3

Alexandria ALEX

Alex-ID: agm005752320 · Space group: C2/c (#15)

Basic Information

Formula
BiNF3
Alex-ID
agm005752320
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
375.68
ų
Cell a
6.9014
Å
Cell b
7.7123
Å
Cell c
7.7123
Å
α angle
81.45
°
β angle
73.32
°
γ angle
73.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiNF3
Bi
4.00 · 20.0%
N
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-2.2450
eV/atom
Corrected total energy
-109.2811
eV
Raw total energy
-109.2811
eV

Electronic Structure

Indirect band gap
4.4131
eV
Direct band gap
4.5647
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8382_spg15

Decomposition

BiN2F3 BiF3

Computed at

2023-07-08 01:30:46.552238

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: agm005752320).

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 agm005752320
data_agm005752320
_cell_length_a     6.90141
_cell_length_b     7.71228
_cell_length_c     7.71228
_cell_angle_alpha  81.45348
_cell_angle_beta   73.31809
_cell_angle_gamma  73.31810
_cell_volume       375.68388
_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 0.00519 0.56794 0.75421 1.00000
  Bi2 Bi 0.49481 0.24579 0.43206 1.00000
  Bi3 Bi 0.99481 0.43206 0.24579 1.00000
  Bi4 Bi 0.50519 0.75421 0.56794 1.00000
  N1 N 0.25000 0.81112 0.18888 1.00000
  N2 N 0.75000 0.18888 0.81112 1.00000
  N3 N 0.25000 0.92168 0.07832 1.00000
  N4 N 0.75000 0.07832 0.92168 1.00000
  F1 F 0.64179 0.65568 0.81072 1.00000
  F2 F 0.85821 0.18928 0.34432 1.00000
  F3 F 0.35821 0.34432 0.18928 1.00000
  F4 F 0.14179 0.81072 0.65568 1.00000
  F5 F 0.01450 0.33448 0.97756 1.00000
  F6 F 0.48550 0.02244 0.66552 1.00000
  F7 F 0.98550 0.66552 0.02244 1.00000
  F8 F 0.51450 0.97756 0.33448 1.00000
  F9 F 0.37298 0.46489 0.66819 1.00000
  F10 F 0.12702 0.33181 0.53511 1.00000
  F11 F 0.62702 0.53511 0.33181 1.00000
  F12 F 0.87298 0.66819 0.46489 1.00000
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