Pm6B2NCl3
Alexandria ALEXAlex-ID: agm004635491 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_175_spg12
Pm2NCl Pm3BCl3 PmB4 Pm
2022-06-26 10:51:59.379048
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635491).
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 agm004635491
data_agm004635491
_cell_length_a 6.62972
_cell_length_b 6.62972
_cell_length_c 7.38452
_cell_angle_alpha 98.59919
_cell_angle_beta 98.59919
_cell_angle_gamma 120.02190
_cell_volume 268.15791
_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 0.93463 0.61005 0.80341 1.00000
Pm2 Pm 0.74129 0.74129 0.19690 1.00000
Pm3 Pm 0.06537 0.38995 0.19659 1.00000
Pm4 Pm 0.61005 0.93463 0.80341 1.00000
Pm5 Pm 0.25871 0.25871 0.80310 1.00000
Pm6 Pm 0.38995 0.06537 0.19659 1.00000
B1 B 0.33360 0.66640 0.00000 1.00000
B2 B 0.66640 0.33360 0.00000 1.00000
N1 N 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.17070 0.82930 0.50000 1.00000
Cl2 Cl 0.82930 0.17070 0.50000 1.00000
Cl3 Cl 0.50000 0.50000 0.50000 1.00000
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