BC6BrNF5
Alexandria ALEXAlex-ID: agm006229129 · Space group: C2/c (#15)
Basic Information
Formula
BC6BrNF5
Alex-ID
agm006229129
Elements
5
Sites
84
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,345.74
ų
Cell a
11.9499
Å
Cell b
11.9499
Å
Cell c
12.3819
Å
α angle
61.35
°
β angle
61.35
°
γ angle
83.57
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BC6BrNF5
B
6.00 · 7.1%
C
36.00 · 42.9%
Br
6.00 · 7.1%
N
6.00 · 7.1%
F
30.00 · 35.7%
Energy & Stability
Energy above hull
0.3763
eV/atom
Formation energy
-0.9346
eV/atom
Corrected total energy
-551.0021
eV
Raw total energy
-551.0022
eV
Electronic Structure
Indirect band gap
3.6767
eV
Direct band gap
3.6962
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD5E6_14_spg15
Decomposition
CF4 BNF3 Br C
Computed at
2024-11-12 02:49:31
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: agm006229129).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006229129
data_agm006229129
_cell_length_a 11.94989
_cell_length_b 11.94989
_cell_length_c 12.38192
_cell_angle_alpha 61.35394
_cell_angle_beta 61.35394
_cell_angle_gamma 83.57153
_cell_volume 1345.74008
_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 0.51023 0.32837 0.87313 1.00000
B2 B 0.48977 0.67163 0.12687 1.00000
B3 B 0.67163 0.48977 0.62687 1.00000
B4 B 0.32837 0.51023 0.37313 1.00000
B5 B 0.45470 0.54530 0.75000 1.00000
B6 B 0.54530 0.45470 0.25000 1.00000
C1 C 0.30947 0.04007 0.71877 1.00000
C2 C 0.69053 0.95993 0.28123 1.00000
C3 C 0.95993 0.69053 0.78123 1.00000
C4 C 0.04007 0.30947 0.21877 1.00000
C5 C 0.66221 0.81213 0.51281 1.00000
C6 C 0.33779 0.18787 0.48719 1.00000
C7 C 0.18787 0.33779 0.98719 1.00000
C8 C 0.81213 0.66221 0.01281 1.00000
C9 C 0.73741 0.19550 0.69147 1.00000
C10 C 0.26259 0.80450 0.30853 1.00000
C11 C 0.80450 0.26259 0.80853 1.00000
C12 C 0.19550 0.73741 0.19147 1.00000
C13 C 0.38925 0.26541 0.60678 1.00000
C14 C 0.61075 0.73459 0.39322 1.00000
C15 C 0.73459 0.61075 0.89322 1.00000
C16 C 0.26541 0.38925 0.10678 1.00000
C17 C 0.82471 0.10793 0.69072 1.00000
C18 C 0.17529 0.89207 0.30928 1.00000
C19 C 0.89207 0.17529 0.80928 1.00000
C20 C 0.10793 0.82471 0.19072 1.00000
C21 C 0.90201 0.09799 0.75000 1.00000
C22 C 0.09799 0.90201 0.25000 1.00000
C23 C 0.61870 0.70857 0.51208 1.00000
C24 C 0.38130 0.29143 0.48792 1.00000
C25 C 0.29143 0.38130 0.98792 1.00000
C26 C 0.70857 0.61870 0.01208 1.00000
C27 C 0.72554 0.27446 0.75000 1.00000
C28 C 0.27446 0.72554 0.25000 1.00000
C29 C 0.30217 0.06315 0.60073 1.00000
C30 C 0.69783 0.93685 0.39927 1.00000
C31 C 0.93685 0.69783 0.89927 1.00000
C32 C 0.06315 0.30217 0.10073 1.00000
C33 C 0.35336 0.14153 0.72170 1.00000
C34 C 0.64664 0.85847 0.27830 1.00000
C35 C 0.85847 0.64664 0.77830 1.00000
C36 C 0.14153 0.35336 0.22170 1.00000
Br1 Br 0.33391 0.66609 0.75000 1.00000
Br2 Br 0.66609 0.33391 0.25000 1.00000
Br3 Br 0.53451 0.83778 0.96097 1.00000
Br4 Br 0.46549 0.16222 0.03903 1.00000
Br5 Br 0.16222 0.46549 0.53903 1.00000
Br6 Br 0.83778 0.53451 0.46097 1.00000
N1 N 0.63578 0.36422 0.75000 1.00000
N2 N 0.36422 0.63578 0.25000 1.00000
N3 N 0.41888 0.41797 0.87049 1.00000
N4 N 0.58112 0.58203 0.12951 1.00000
N5 N 0.58203 0.58112 0.62951 1.00000
N6 N 0.41797 0.41888 0.37049 1.00000
F1 F 0.66292 0.20380 0.63419 1.00000
F2 F 0.33708 0.79620 0.36581 1.00000
F3 F 0.79620 0.33708 0.86581 1.00000
F4 F 0.20380 0.66292 0.13419 1.00000
F5 F 0.66879 0.79225 0.62636 1.00000
F6 F 0.33121 0.20775 0.37364 1.00000
F7 F 0.20775 0.33121 0.87364 1.00000
F8 F 0.79225 0.66879 0.12636 1.00000
F9 F 0.43340 0.36236 0.60990 1.00000
F10 F 0.56660 0.63764 0.39010 1.00000
F11 F 0.63764 0.56660 0.89010 1.00000
F12 F 0.36236 0.43340 0.10990 1.00000
F13 F 0.98661 0.01339 0.75000 1.00000
F14 F 0.01339 0.98661 0.25000 1.00000
F15 F 0.27486 0.92019 0.82948 1.00000
F16 F 0.72514 0.07981 0.17052 1.00000
F17 F 0.07981 0.72514 0.67052 1.00000
F18 F 0.92019 0.27486 0.32948 1.00000
F19 F 0.83488 0.03271 0.63391 1.00000
F20 F 0.16512 0.96729 0.36609 1.00000
F21 F 0.96729 0.16512 0.86609 1.00000
F22 F 0.03271 0.83488 0.13391 1.00000
F23 F 0.36102 0.11821 0.83575 1.00000
F24 F 0.63898 0.88180 0.16425 1.00000
F25 F 0.88179 0.63898 0.66425 1.00000
F26 F 0.11821 0.36102 0.33575 1.00000
F27 F 0.26131 0.96534 0.59667 1.00000
F28 F 0.73869 0.03466 0.40333 1.00000
F29 F 0.03466 0.73869 0.90333 1.00000
F30 F 0.96534 0.26131 0.09667 1.00000
