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BF3

Alexandria ALEX

Alex-ID: agm070904553 · Space group: P4_332 (#212)

Basic Information

Formula
BF3
Alex-ID
agm070904553
Elements
2
Sites
16
Space group
P4_332 (#212)
Crystal system
cubic
Volume
629.46
ų
Cell a
8.5702
Å
Cell b
8.5702
Å
Cell c
8.5702
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BF3
B
4.00 · 25.0%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-3.0990
eV/atom
Corrected total energy
-93.3410
eV
Raw total energy
-93.3410
eV

Electronic Structure

Indirect band gap
7.8930
eV
Direct band gap
7.8991
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2356
μB

Additional Information

Prototype ID

AB3_4389_spg4

Decomposition

BF3

Computed at

2024-08-05 16:32:55.221633

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: agm070904553).

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 agm070904553
data_agm070904553
_cell_length_a     8.57016
_cell_length_b     8.57016
_cell_length_c     8.57016
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       629.45716
_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
  B1 B 0.12500 0.12500 0.12500 1.00000
  B2 B 0.37500 0.87500 0.62500 1.00000
  B3 B 0.87500 0.62500 0.37500 1.00000
  B4 B 0.62500 0.37500 0.87500 1.00000
  F1 F 0.62500 0.48448 0.76552 1.00000
  F2 F 0.87500 0.51552 0.26552 1.00000
  F3 F 0.37500 0.98448 0.73448 1.00000
  F4 F 0.12500 0.01552 0.23448 1.00000
  F5 F 0.76552 0.62500 0.48448 1.00000
  F6 F 0.26552 0.87500 0.51552 1.00000
  F7 F 0.73448 0.37500 0.98448 1.00000
  F8 F 0.23448 0.12500 0.01552 1.00000
  F9 F 0.48448 0.76552 0.62500 1.00000
  F10 F 0.51552 0.26552 0.87500 1.00000
  F11 F 0.98448 0.73448 0.37500 1.00000
  F12 F 0.01552 0.23448 0.12500 1.00000
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