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B2C20F

Alexandria ALEX

Alex-ID: agm070938232 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
B2C20F
Alex-ID
agm070938232
Elements
3
Sites
23
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
145.73
ų
Cell a
6.6565
Å
Cell b
6.6569
Å
Cell c
5.1044
Å
α angle
67.45
°
β angle
67.46
°
γ angle
45.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2C20F
B
2.00 · 8.7%
C
20.00 · 87.0%
F
1.00 · 4.3%

Energy & Stability

Energy above hull
0.4376
eV/atom
Formation energy
0.2470
eV/atom
Corrected total energy
-193.5719
eV
Raw total energy
-193.5719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C20_2_spg69

Decomposition

B4C C BF3

Computed at

2024-07-18 16:45:19.695649

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: agm070938232).

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 agm070938232
data_agm070938232
_cell_length_a     6.65651
_cell_length_b     6.65693
_cell_length_c     5.10442
_cell_angle_alpha  67.45108
_cell_angle_beta   67.45963
_cell_angle_gamma  45.08929
_cell_volume       145.73240
_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 0.85016 0.85016 0.14984 1.00000
  B2 B 0.14984 0.14984 0.85016 1.00000
  C1 C 0.37810 0.37815 0.27201 1.00000
  C2 C 0.62190 0.62185 0.72799 1.00000
  C3 C 0.97174 0.27201 0.37815 1.00000
  C4 C 0.02826 0.72799 0.62185 1.00000
  C5 C 0.27201 0.97174 0.37810 1.00000
  C6 C 0.72799 0.02826 0.62190 1.00000
  C7 C 0.37815 0.37810 0.97174 1.00000
  C8 C 0.62185 0.62190 0.02826 1.00000
  C9 C 0.57201 0.06144 0.93856 1.00000
  C10 C 0.42799 0.93856 0.06144 1.00000
  C11 C 0.93856 0.42799 0.57201 1.00000
  C12 C 0.06144 0.57201 0.42799 1.00000
  C13 C 0.28565 0.71435 0.49998 1.00000
  C14 C 0.71435 0.28565 0.50002 1.00000
  C15 C 0.50002 0.49998 0.71435 1.00000
  C16 C 0.49998 0.50002 0.28565 1.00000
  C17 C 0.06157 0.57185 0.93843 1.00000
  C18 C 0.93843 0.42815 0.06157 1.00000
  C19 C 0.42815 0.93843 0.57185 1.00000
  C20 C 0.57185 0.06157 0.42815 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
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