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Be2BO3F

Alexandria ALEX

Alex-ID: agm003216005 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Be2BO3F
Alex-ID
agm003216005
Elements
4
Sites
14
Space group
R-3c (#167)
Crystal system
trigonal
Volume
145.38
ų
Cell a
8.7936
Å
Cell b
8.7936
Å
Cell c
8.7936
Å
α angle
29.44
°
β angle
29.44
°
γ angle
29.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2BO3F
Be
4.00 · 28.6%
B
2.00 · 14.3%
O
6.00 · 42.9%
F
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1884
eV/atom
Corrected total energy
-105.4878
eV
Raw total energy
-101.2741
eV

Electronic Structure

Indirect band gap
6.3557
eV
Direct band gap
6.3557
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_57_spg167

Decomposition

Be2BO3F

Computed at

2021-12-15 12:48:08

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: agm003216005).

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 agm003216005
data_agm003216005
_cell_length_a     8.79362
_cell_length_b     8.79362
_cell_length_c     8.79362
_cell_angle_alpha  29.43903
_cell_angle_beta   29.43903
_cell_angle_gamma  29.43903
_cell_volume       145.38299
_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
  Be1 Be 0.43703 0.43703 0.43703 1.00000
  Be2 Be 0.06297 0.06297 0.06297 1.00000
  Be3 Be 0.93703 0.93703 0.93703 1.00000
  Be4 Be 0.56297 0.56297 0.56297 1.00000
  B1 B 0.75000 0.75000 0.75000 1.00000
  B2 B 0.25000 0.25000 0.25000 1.00000
  O1 O 0.75000 0.44121 0.05879 1.00000
  O2 O 0.55879 0.94121 0.25000 1.00000
  O3 O 0.44121 0.05879 0.75000 1.00000
  O4 O 0.25000 0.55879 0.94121 1.00000
  O5 O 0.05879 0.75000 0.44121 1.00000
  O6 O 0.94121 0.25000 0.55879 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
  F2 F 0.00000 0.00000 0.00000 1.00000
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