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BClF2

Alexandria ALEX

Alex-ID: agm073086006 · Space group: P1 (#1)

Basic Information

Formula
BClF2
Alex-ID
agm073086006
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
270.36
ų
Cell a
4.3166
Å
Cell b
5.9842
Å
Cell c
10.8112
Å
α angle
88.67
°
β angle
100.24
°
γ angle
100.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BClF2
B
3.00 · 25.0%
Cl
3.00 · 25.0%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-2.5489
eV/atom
Corrected total energy
-62.9038
eV
Raw total energy
-62.9038
eV

Electronic Structure

Indirect band gap
6.2896
eV
Direct band gap
6.2896
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1174
μB

Additional Information

Prototype ID

ABC2_12641_spg1

Decomposition

BCl3 BF3

Computed at

2025-04-03 01:51:56.698239

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: agm073086006).

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 agm073086006
data_agm073086006
_cell_length_a     4.31658
_cell_length_b     5.98420
_cell_length_c     10.81118
_cell_angle_alpha  88.67270
_cell_angle_beta   100.24004
_cell_angle_gamma  100.32047
_cell_volume       270.36114
_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 0.44018 0.95807 0.47681 1.00000
  B2 B 0.19423 0.56624 0.76253 1.00000
  B3 B 0.85369 0.26504 0.14175 1.00000
  Cl1 Cl 0.85777 0.99711 0.08372 1.00000
  Cl2 Cl 0.46969 0.73651 0.38064 1.00000
  Cl3 Cl 0.37410 0.33278 0.80972 1.00000
  F1 F 0.68329 0.29016 0.23014 1.00000
  F2 F 0.02072 0.44964 0.09872 1.00000
  F3 F 0.18747 0.72721 0.84410 1.00000
  F4 F 0.06090 0.58785 0.64293 1.00000
  F5 F 0.61106 0.98471 0.59236 1.00000
  F6 F 0.24687 0.10471 0.43661 1.00000
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