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LiBiB2O5

Alexandria ALEX

Alex-ID: agm005233261 · Space group: P2_1 (#4)

Basic Information

Formula
LiBiB2O5
Alex-ID
agm005233261
Elements
4
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
178.80
ų
Cell a
4.4004
Å
Cell b
5.3845
Å
Cell c
7.5821
Å
α angle
84.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBiB2O5
Li
2.00 · 11.1%
Bi
2.00 · 11.1%
B
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
-2.3918
eV/atom
Corrected total energy
-130.9329
eV
Raw total energy
-123.9100
eV

Electronic Structure

Indirect band gap
3.3876
eV
Direct band gap
3.4061
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_92_spg4

Decomposition

Bi4B2O9 LiBO2 Li3B7O12

Computed at

2023-05-07 14:22:07.787434

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: agm005233261).

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 agm005233261
data_agm005233261
_cell_length_a     4.40036
_cell_length_b     5.38446
_cell_length_c     7.58214
_cell_angle_alpha  84.43531
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.80099
_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
  Li1 Li 0.18011 0.84075 0.10999 1.00000
  Li2 Li 0.68011 0.15925 0.89001 1.00000
  Bi1 Bi 0.15309 0.86593 0.70380 1.00000
  Bi2 Bi 0.65309 0.13407 0.29620 1.00000
  B1 B 0.71171 0.61058 0.93362 1.00000
  B2 B 0.15551 0.56856 0.40745 1.00000
  B3 B 0.65551 0.43144 0.59255 1.00000
  B4 B 0.21171 0.38942 0.06638 1.00000
  O1 O 0.83798 0.84657 0.95901 1.00000
  O2 O 0.18049 0.84533 0.37082 1.00000
  O3 O 0.77431 0.57931 0.73492 1.00000
  O4 O 0.37685 0.59876 0.96099 1.00000
  O5 O 0.82360 0.50549 0.42638 1.00000
  O6 O 0.32360 0.49451 0.57362 1.00000
  O7 O 0.87685 0.40124 0.03901 1.00000
  O8 O 0.27431 0.42069 0.26508 1.00000
  O9 O 0.68049 0.15467 0.62918 1.00000
  O10 O 0.33798 0.15343 0.04099 1.00000
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