MoBrCl5
Alexandria ALEXAlex-ID: agm005807153 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_888_spg2
MoCl5 Br
2023-07-14 13:40:48.108502
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005807153).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005807153
data_agm005807153
_cell_length_a 11.09710
_cell_length_b 11.11432
_cell_length_c 12.36205
_cell_angle_alpha 48.98348
_cell_angle_beta 28.08924
_cell_angle_gamma 49.11785
_cell_volume 529.28490
_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
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
Mo2 Mo 0.50000 0.00000 0.50000 1.00000
Br1 Br 0.42413 0.70694 0.25192 1.00000
Br2 Br 0.57587 0.29306 0.74808 1.00000
Cl1 Cl 0.81655 0.76045 0.32565 1.00000
Cl2 Cl 0.03867 0.11586 0.39193 1.00000
Cl3 Cl 0.43305 0.86084 0.80364 1.00000
Cl4 Cl 0.86732 0.09993 0.22808 1.00000
Cl5 Cl 0.20420 0.41701 0.04509 1.00000
Cl6 Cl 0.79580 0.58299 0.95491 1.00000
Cl7 Cl 0.13268 0.90007 0.77192 1.00000
Cl8 Cl 0.56695 0.13916 0.19636 1.00000
Cl9 Cl 0.96133 0.88414 0.60807 1.00000
Cl10 Cl 0.18345 0.23955 0.67435 1.00000
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