BCl
Alexandria ALEXAlex-ID: agm003284012 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
BCl
Alex-ID
agm003284012
Elements
2
Sites
64
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
1,681.94
ų
Cell a
8.2356
Å
Cell b
13.7250
Å
Cell c
14.8801
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BCl
B
32.00 · 50.0%
Cl
32.00 · 50.0%
Energy & Stability
Energy above hull
0.0981
eV/atom
Formation energy
-0.8456
eV/atom
Corrected total energy
-307.9216
eV
Raw total energy
-307.9216
eV
Electronic Structure
Indirect band gap
0.9150
eV
Direct band gap
0.9353
eV
DOS at Fermi level
-0.4221
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB_290_spg19
Decomposition
BCl3 B
Computed at
2022-05-12 23:42:01.938627
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: agm003284012).
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 agm003284012
data_agm003284012
_cell_length_a 8.23557
_cell_length_b 13.72500
_cell_length_c 14.88008
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1681.94234
_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 0.48407 0.06315 0.35510 1.00000
B2 B 0.98407 0.43685 0.64490 1.00000
B3 B 0.51593 0.56315 0.14490 1.00000
B4 B 0.01593 0.93685 0.85510 1.00000
B5 B 0.62424 0.10230 0.43067 1.00000
B6 B 0.12424 0.39770 0.56933 1.00000
B7 B 0.37576 0.60230 0.06933 1.00000
B8 B 0.87576 0.89770 0.93067 1.00000
B9 B 0.86264 0.10833 0.92971 1.00000
B10 B 0.36264 0.39167 0.07029 1.00000
B11 B 0.13736 0.60833 0.57029 1.00000
B12 B 0.63736 0.89167 0.42971 1.00000
B13 B 0.74314 0.06892 0.84410 1.00000
B14 B 0.24314 0.43108 0.15590 1.00000
B15 B 0.25686 0.56892 0.65590 1.00000
B16 B 0.75686 0.93108 0.34410 1.00000
B17 B 0.98649 0.00396 0.95451 1.00000
B18 B 0.48649 0.49604 0.04549 1.00000
B19 B 0.01351 0.50396 0.54549 1.00000
B20 B 0.51351 0.99604 0.45451 1.00000
B21 B 0.69129 0.05477 0.32755 1.00000
B22 B 0.19129 0.44523 0.67245 1.00000
B23 B 0.30871 0.55477 0.17245 1.00000
B24 B 0.80871 0.94523 0.82755 1.00000
B25 B 0.74656 0.00205 0.94482 1.00000
B26 B 0.24656 0.49795 0.05518 1.00000
B27 B 0.25344 0.50205 0.55518 1.00000
B28 B 0.75344 0.99795 0.44482 1.00000
B29 B 0.95507 0.06033 0.83289 1.00000
B30 B 0.45507 0.43967 0.16711 1.00000
B31 B 0.04493 0.56033 0.66711 1.00000
B32 B 0.54493 0.93967 0.33289 1.00000
Cl1 Cl 0.32025 0.12449 0.30974 1.00000
Cl2 Cl 0.82025 0.37551 0.69026 1.00000
Cl3 Cl 0.67975 0.62449 0.19026 1.00000
Cl4 Cl 0.17975 0.87551 0.80974 1.00000
Cl5 Cl 0.64132 0.21462 0.48218 1.00000
Cl6 Cl 0.14132 0.28538 0.51782 1.00000
Cl7 Cl 0.35868 0.71462 0.01782 1.00000
Cl8 Cl 0.85868 0.78538 0.98218 1.00000
Cl9 Cl 0.86739 0.22085 0.98163 1.00000
Cl10 Cl 0.36739 0.27915 0.01837 1.00000
Cl11 Cl 0.13261 0.72085 0.51837 1.00000
Cl12 Cl 0.63261 0.77915 0.48163 1.00000
Cl13 Cl 0.59247 0.13016 0.78625 1.00000
Cl14 Cl 0.09247 0.36984 0.21375 1.00000
Cl15 Cl 0.40753 0.63016 0.71375 1.00000
Cl16 Cl 0.90753 0.86984 0.28625 1.00000
Cl17 Cl 0.12440 0.02506 0.04297 1.00000
Cl18 Cl 0.62440 0.47494 0.95703 1.00000
Cl19 Cl 0.87560 0.52506 0.45703 1.00000
Cl20 Cl 0.37560 0.97494 0.54297 1.00000
Cl21 Cl 0.79968 0.11421 0.24140 1.00000
Cl22 Cl 0.29968 0.38579 0.75860 1.00000
Cl23 Cl 0.20032 0.61421 0.25860 1.00000
Cl24 Cl 0.70032 0.88579 0.74140 1.00000
Cl25 Cl 0.91356 0.01947 0.52076 1.00000
Cl26 Cl 0.41356 0.48053 0.47924 1.00000
Cl27 Cl 0.08644 0.51947 0.97924 1.00000
Cl28 Cl 0.58644 0.98053 0.02076 1.00000
Cl29 Cl 0.08389 0.11914 0.75546 1.00000
Cl30 Cl 0.58389 0.38086 0.24454 1.00000
Cl31 Cl 0.91611 0.61914 0.74454 1.00000
Cl32 Cl 0.41611 0.88086 0.25546 1.00000
