H3CBrClF
Alexandria ALEXAlex-ID: agm005245980 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE3_16_spg62
HBr HCl HF C
2023-05-11 07:38:36.070864
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005245980).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005245980
data_agm005245980
_cell_length_a 6.87362
_cell_length_b 6.95639
_cell_length_c 10.10188
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 483.02736
_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 0.01002 0.75000 0.73538 1.00000
H2 H 0.48998 0.75000 0.23538 1.00000
H3 H 0.98998 0.25000 0.26462 1.00000
H4 H 0.51002 0.25000 0.76462 1.00000
H5 H 0.11838 0.61939 0.87181 1.00000
H6 H 0.38162 0.88061 0.37181 1.00000
H7 H 0.88162 0.11939 0.12819 1.00000
H8 H 0.61838 0.38061 0.62819 1.00000
H9 H 0.88162 0.38061 0.12819 1.00000
H10 H 0.61838 0.11939 0.62819 1.00000
H11 H 0.11838 0.88061 0.87181 1.00000
H12 H 0.38162 0.61939 0.37181 1.00000
C1 C 0.12320 0.75000 0.81170 1.00000
C2 C 0.37680 0.75000 0.31170 1.00000
C3 C 0.87680 0.25000 0.18830 1.00000
C4 C 0.62320 0.25000 0.68830 1.00000
Br1 Br 0.58932 0.75000 0.91711 1.00000
Br2 Br 0.91068 0.75000 0.41711 1.00000
Br3 Br 0.41068 0.25000 0.08289 1.00000
Br4 Br 0.08932 0.25000 0.58289 1.00000
Cl1 Cl 0.35206 0.75000 0.72528 1.00000
Cl2 Cl 0.14794 0.75000 0.22528 1.00000
Cl3 Cl 0.64794 0.25000 0.27472 1.00000
Cl4 Cl 0.85206 0.25000 0.77472 1.00000
F1 F 0.76236 0.75000 0.06422 1.00000
F2 F 0.73764 0.75000 0.56422 1.00000
F3 F 0.23764 0.25000 0.93578 1.00000
F4 F 0.26236 0.25000 0.43578 1.00000
