BC6XeF11
Alexandria ALEXAlex-ID: agm005244673 · Space group: P2_1/c (#14)
Basic Information
Formula
BC6XeF11
Alex-ID
agm005244673
Elements
4
Sites
76
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,138.72
ų
Cell a
19.3994
Å
Cell b
7.7549
Å
Cell c
9.1250
Å
α angle
56.05
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BC6XeF11
B
4.00 · 5.3%
C
24.00 · 31.6%
Xe
4.00 · 5.3%
F
44.00 · 57.9%
Energy & Stability
Energy above hull
0.4796
eV/atom
Formation energy
-1.3349
eV/atom
Corrected total energy
-412.1715
eV
Raw total energy
-412.1715
eV
Electronic Structure
Indirect band gap
1.6070
eV
Direct band gap
1.6270
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC6D11_17_spg14
Decomposition
CF4 BF3 Xe C
Computed at
2024-10-20 14:09:23
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: agm005244673).
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 agm005244673
data_agm005244673
_cell_length_a 19.39940
_cell_length_b 7.75487
_cell_length_c 9.12502
_cell_angle_alpha 56.04838
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1138.72297
_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 0.43687 0.81092 0.94423 1.00000
B2 B 0.06313 0.81092 0.44423 1.00000
B3 B 0.56313 0.18908 0.05577 1.00000
B4 B 0.93687 0.18908 0.55577 1.00000
C1 C 0.66244 0.41494 0.53780 1.00000
C2 C 0.83756 0.41494 0.03780 1.00000
C3 C 0.33756 0.58506 0.46220 1.00000
C4 C 0.16244 0.58506 0.96220 1.00000
C5 C 0.62116 0.32588 0.47179 1.00000
C6 C 0.87884 0.32588 0.97179 1.00000
C7 C 0.37884 0.67412 0.52821 1.00000
C8 C 0.12116 0.67412 0.02821 1.00000
C9 C 0.62096 0.11348 0.54104 1.00000
C10 C 0.87904 0.11348 0.04104 1.00000
C11 C 0.37904 0.88652 0.45896 1.00000
C12 C 0.12096 0.88652 0.95896 1.00000
C13 C 0.66548 0.98521 0.68115 1.00000
C14 C 0.83452 0.98521 0.18115 1.00000
C15 C 0.33452 0.01479 0.31885 1.00000
C16 C 0.16548 0.01479 0.81885 1.00000
C17 C 0.70538 0.28395 0.68023 1.00000
C18 C 0.79462 0.28395 0.18023 1.00000
C19 C 0.29462 0.71605 0.31977 1.00000
C20 C 0.20538 0.71605 0.81977 1.00000
C21 C 0.70702 0.07109 0.75027 1.00000
C22 C 0.79298 0.07109 0.25027 1.00000
C23 C 0.29298 0.92891 0.24973 1.00000
C24 C 0.20702 0.92891 0.74973 1.00000
Xe1 Xe 0.55299 0.52436 0.26098 1.00000
Xe2 Xe 0.94701 0.52436 0.76098 1.00000
Xe3 Xe 0.44701 0.47564 0.73902 1.00000
Xe4 Xe 0.05299 0.47564 0.23902 1.00000
F1 F 0.47741 0.36240 0.44712 1.00000
F2 F 0.02259 0.36240 0.94712 1.00000
F3 F 0.52259 0.63760 0.55288 1.00000
F4 F 0.97741 0.63760 0.05288 1.00000
F5 F 0.66119 0.61847 0.46862 1.00000
F6 F 0.83881 0.61847 0.96862 1.00000
F7 F 0.33881 0.38153 0.53138 1.00000
F8 F 0.16119 0.38153 0.03138 1.00000
F9 F 0.57973 0.03246 0.47770 1.00000
F10 F 0.92027 0.03246 0.97770 1.00000
F11 F 0.42027 0.96754 0.52230 1.00000
F12 F 0.07973 0.96754 0.02230 1.00000
F13 F 0.63843 0.65523 0.10787 1.00000
F14 F 0.86157 0.65523 0.60787 1.00000
F15 F 0.36157 0.34477 0.89213 1.00000
F16 F 0.13843 0.34477 0.39213 1.00000
F17 F 0.38532 0.72933 0.89239 1.00000
F18 F 0.11468 0.72933 0.39239 1.00000
F19 F 0.61468 0.27067 0.10761 1.00000
F20 F 0.88532 0.27067 0.60761 1.00000
F21 F 0.50390 0.75099 0.91824 1.00000
F22 F 0.99610 0.75099 0.41824 1.00000
F23 F 0.49610 0.24901 0.08176 1.00000
F24 F 0.00390 0.24901 0.58176 1.00000
F25 F 0.66851 0.78203 0.74775 1.00000
F26 F 0.83149 0.78203 0.24775 1.00000
F27 F 0.33149 0.21797 0.25225 1.00000
F28 F 0.16851 0.21797 0.75225 1.00000
F29 F 0.74421 0.36122 0.75186 1.00000
F30 F 0.75579 0.36122 0.25186 1.00000
F31 F 0.25579 0.63878 0.24814 1.00000
F32 F 0.24421 0.63878 0.74814 1.00000
F33 F 0.43206 0.71730 0.13250 1.00000
F34 F 0.06794 0.71730 0.63250 1.00000
F35 F 0.56794 0.28270 0.86750 1.00000
F36 F 0.93206 0.28270 0.36750 1.00000
F37 F 0.43234 0.02643 0.85341 1.00000
F38 F 0.06766 0.02643 0.35341 1.00000
F39 F 0.56766 0.97357 0.14659 1.00000
F40 F 0.93234 0.97357 0.64659 1.00000
F41 F 0.74883 0.94822 0.88608 1.00000
F42 F 0.75117 0.94822 0.38608 1.00000
F43 F 0.25117 0.05178 0.11392 1.00000
F44 F 0.24883 0.05178 0.61392 1.00000
