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BiNO4

Alexandria ALEX

Alex-ID: agm003733772 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
BiNO4
Alex-ID
agm003733772
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
199.52
ų
Cell a
3.4675
Å
Cell b
8.4017
Å
Cell c
7.1615
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiNO4
Bi
2.00 · 16.7%
N
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-1.1101
eV/atom
Corrected total energy
-76.6538
eV
Raw total energy
-71.0354
eV

Electronic Structure

Indirect band gap
2.4948
eV
Direct band gap
2.6837
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1959_spg11

Decomposition

Bi5NO10 BiN3O14 NO2

Computed at

2022-04-18 19:40:52.828153

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: agm003733772).

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 agm003733772
data_agm003733772
_cell_length_a     3.46754
_cell_length_b     8.40167
_cell_length_c     7.16148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.00056
_cell_volume       199.51957
_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 0.84991 0.67794 0.75000 1.00000
  Bi2 Bi 0.15009 0.32206 0.25000 1.00000
  N1 N 0.14342 0.29162 0.75000 1.00000
  N2 N 0.85658 0.70838 0.25000 1.00000
  O1 O 0.45668 0.82987 0.75000 1.00000
  O2 O 0.54332 0.17013 0.25000 1.00000
  O3 O 0.15422 0.14827 0.75000 1.00000
  O4 O 0.84578 0.85173 0.25000 1.00000
  O5 O 0.85840 0.62257 0.09866 1.00000
  O6 O 0.14160 0.37743 0.59866 1.00000
  O7 O 0.85840 0.62257 0.40134 1.00000
  O8 O 0.14160 0.37743 0.90134 1.00000
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