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Bi2B2O7

Alexandria ALEX

Alex-ID: agm005273797 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Bi2B2O7
Alex-ID
agm005273797
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
297.30
ų
Cell a
6.4952
Å
Cell b
6.5550
Å
Cell c
8.0115
Å
α angle
109.13
°
β angle
111.14
°
γ angle
90.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2B2O7
Bi
4.00 · 18.2%
B
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-2.0795
eV/atom
Corrected total energy
-157.3968
eV
Raw total energy
-147.5648
eV

Electronic Structure

Indirect band gap
0.1623
eV
Direct band gap
0.3295
eV
DOS at Fermi level
1.5438
Total magnetisation
2.0265
μB

Additional Information

Prototype ID

A2B2C7_1077_spg2

Decomposition

Bi3B5O12 BiBO3 BiO4

Computed at

2023-05-08 20:15:51.714790

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: agm005273797).

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 agm005273797
data_agm005273797
_cell_length_a     6.49522
_cell_length_b     6.55502
_cell_length_c     8.01150
_cell_angle_alpha  109.12942
_cell_angle_beta   111.14400
_cell_angle_gamma  90.65706
_cell_volume       297.29665
_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 0.23675 0.79225 0.86168 1.00000
  Bi2 Bi 0.29112 0.65151 0.28764 1.00000
  Bi3 Bi 0.70888 0.34849 0.71236 1.00000
  Bi4 Bi 0.76325 0.20775 0.13832 1.00000
  B1 B 0.32485 0.34200 0.87189 1.00000
  B2 B 0.31393 0.15783 0.26786 1.00000
  B3 B 0.68607 0.84217 0.73214 1.00000
  B4 B 0.67515 0.65800 0.12811 1.00000
  O1 O 0.18840 0.48607 0.93568 1.00000
  O2 O 0.39316 0.18181 0.94860 1.00000
  O3 O 0.01722 0.98089 0.42507 1.00000
  O4 O 0.46411 0.79147 0.61445 1.00000
  O5 O 0.17045 0.31337 0.26659 1.00000
  O6 O 0.21725 0.94146 0.14589 1.00000
  O7 O 0.38535 0.38441 0.73575 1.00000
  O8 O 0.61465 0.61559 0.26425 1.00000
  O9 O 0.78275 0.05854 0.85411 1.00000
  O10 O 0.82955 0.68663 0.73341 1.00000
  O11 O 0.53589 0.20853 0.38555 1.00000
  O12 O 0.98278 0.01911 0.57493 1.00000
  O13 O 0.60684 0.81819 0.05140 1.00000
  O14 O 0.81160 0.51393 0.06432 1.00000
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