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BiN

Alexandria ALEX

Alex-ID: agm079786497 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
BiN
Alex-ID
agm079786497
Elements
2
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
896.27
ų
Cell a
10.5792
Å
Cell b
10.5781
Å
Cell c
10.5836
Å
α angle
109.46
°
β angle
110.15
°
γ angle
110.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiN
Bi
12.00 · 50.0%
N
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-0.0792
eV/atom
Corrected total energy
-143.9014
eV
Raw total energy
-143.9014
eV

Electronic Structure

Indirect band gap
1.3961
eV
Direct band gap
1.4211
eV
DOS at Fermi level
-0.0017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_11744_spg1

Decomposition

BiN

Computed at

2025-02-04 01:11:25

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: agm079786497).

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 agm079786497
data_agm079786497
_cell_length_a     10.57923
_cell_length_b     10.57807
_cell_length_c     10.58363
_cell_angle_alpha  109.46205
_cell_angle_beta   110.14666
_cell_angle_gamma  110.14908
_cell_volume       896.27031
_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 0.58551 0.22515 0.95760 1.00000
  Bi2 Bi 0.40550 0.06992 0.49292 1.00000
  Bi3 Bi 0.89034 0.46358 0.26482 1.00000
  Bi4 Bi 0.28245 0.23499 0.34393 1.00000
  Bi5 Bi 0.72846 0.33962 0.78122 1.00000
  Bi6 Bi 0.96775 0.26269 0.39464 1.00000
  Bi7 Bi 0.57364 0.49441 0.91348 1.00000
  Bi8 Bi 0.72593 0.95538 0.09334 1.00000
  Bi9 Bi 0.76440 0.38843 0.46822 1.00000
  Bi10 Bi 0.85212 0.78159 0.23143 1.00000
  Bi11 Bi 0.45370 0.08788 0.22779 1.00000
  Bi12 Bi 0.99295 0.91753 0.06824 1.00000
  N1 N 0.34257 0.73178 0.60624 1.00000
  N2 N 0.13407 0.22253 0.89683 1.00000
  N3 N 0.23395 0.60777 0.84010 1.00000
  N4 N 0.73536 0.89521 0.63278 1.00000
  N5 N 0.39020 0.64127 0.22922 1.00000
  N6 N 0.10231 0.83616 0.72735 1.00000
  N7 N 0.42480 0.68904 0.63728 1.00000
  N8 N 0.06240 0.24485 0.81142 1.00000
  N9 N 0.18568 0.63751 0.91666 1.00000
  N10 N 0.73248 0.79829 0.54485 1.00000
  N11 N 0.29739 0.55490 0.23351 1.00000
  N12 N 0.13604 0.91954 0.68613 1.00000
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