Pm6C3Br2Cl
Alexandria ALEXAlex-ID: agm042168342 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
Pm2CBr Pm2CCl
2024-12-30 23:44:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm042168342).
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 agm042168342
data_agm042168342
_cell_length_a 9.28912
_cell_length_b 9.28912
_cell_length_c 8.48734
_cell_angle_alpha 68.24252
_cell_angle_beta 111.75748
_cell_angle_gamma 156.49720
_cell_volume 270.31595
_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
Pm1 Pm 0.31957 0.68043 0.95390 1.00000
Pm2 Pm 0.65194 0.34806 0.62012 1.00000
Pm3 Pm 0.68043 0.31957 0.04610 1.00000
Pm4 Pm 0.98529 0.01471 0.28403 1.00000
Pm5 Pm 0.01471 0.98529 0.71597 1.00000
Pm6 Pm 0.34806 0.65194 0.37988 1.00000
C1 C 0.50000 0.50000 0.50000 1.00000
C2 C 0.83334 0.16666 0.16619 1.00000
C3 C 0.16666 0.83334 0.83381 1.00000
Br1 Br 0.83425 0.16575 0.66841 1.00000
Br2 Br 0.16575 0.83425 0.33159 1.00000
Cl1 Cl 0.50000 0.50000 0.00000 1.00000
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