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BH7F2

Alexandria ALEX

Alex-ID: agm006196281 · Space group: P1 (#1)

Basic Information

Formula
BH7F2
Alex-ID
agm006196281
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
94.78
ų
Cell a
5.8622
Å
Cell b
5.9258
Å
Cell c
5.0142
Å
α angle
130.11
°
β angle
45.74
°
γ angle
120.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BH7F2
H
7.00 · 70.0%
B
1.00 · 10.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
-0.7733
eV/atom
Corrected total energy
-39.9299
eV
Raw total energy
-39.9299
eV

Electronic Structure

Indirect band gap
7.0883
eV
Direct band gap
7.0883
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_986_spg1

Decomposition

B2H5 H9F BF3

Computed at

2023-10-19 23:53:49

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: agm006196281).

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 agm006196281
data_agm006196281
_cell_length_a     5.86218
_cell_length_b     5.92585
_cell_length_c     5.01419
_cell_angle_alpha  130.10702
_cell_angle_beta   45.74333
_cell_angle_gamma  120.86668
_cell_volume       94.77531
_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
  H1 H 0.17992 0.67682 0.12789 1.00000
  H2 H 0.02029 0.73002 0.21452 1.00000
  H3 H 0.11760 0.28799 0.73941 1.00000
  H4 H 0.12225 0.21146 0.08397 1.00000
  H5 H 0.44252 0.92275 0.47737 1.00000
  H6 H 0.89208 0.41187 0.36889 1.00000
  H7 H 0.70749 0.47591 0.20886 1.00000
  B1 B 0.94688 0.44168 0.10974 1.00000
  F1 F 0.25578 0.07663 0.96229 1.00000
  F2 F 0.54760 0.82226 0.17521 1.00000
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