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HEAS Data Platform · Materials Science Database

GaBi2O4F

Alexandria ALEX

Alex-ID: agm004770656 · Space group: C2/m (#12)

Basic Information

Formula
GaBi2O4F
Alex-ID
agm004770656
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.06
ų
Cell a
3.3549
Å
Cell b
5.3934
Å
Cell c
6.8339
Å
α angle
68.39
°
β angle
75.79
°
γ angle
71.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaBi2O4F
Ga
1.00 · 12.5%
Bi
2.00 · 25.0%
O
4.00 · 50.0%
F
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
-1.9519
eV/atom
Corrected total energy
-47.6595
eV
Raw total energy
-44.8504
eV

Electronic Structure

Indirect band gap
2.4478
eV
Direct band gap
2.4650
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_729_spg12

Decomposition

Ga5(BiO4)3 BiOF Bi2O3

Computed at

2022-07-18 18:27:35.981872

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: agm004770656).

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 agm004770656
data_agm004770656
_cell_length_a     3.35493
_cell_length_b     5.39342
_cell_length_c     6.83391
_cell_angle_alpha  68.39440
_cell_angle_beta   75.79086
_cell_angle_gamma  71.87924
_cell_volume       108.05992
_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
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.80382 0.67528 0.71708 1.00000
  Bi2 Bi 0.19618 0.32472 0.28292 1.00000
  O1 O 0.15730 0.97807 0.70732 1.00000
  O2 O 0.38441 0.27858 0.95260 1.00000
  O3 O 0.84270 0.02193 0.29268 1.00000
  O4 O 0.61559 0.72142 0.04740 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
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