CdP4Cl
Alexandria ALEXAlex-ID: agm005508993 · 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
ABC4_2280_spg2
CdP2 P CdCl2
2023-04-25 04:12:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508993).
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 agm005508993
data_agm005508993
_cell_length_a 4.69154
_cell_length_b 8.98308
_cell_length_c 8.73184
_cell_angle_alpha 73.36723
_cell_angle_beta 75.06770
_cell_angle_gamma 86.07466
_cell_volume 340.68873
_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
P1 P 0.32980 0.27556 0.16885 1.00000
P2 P 0.67020 0.72444 0.83115 1.00000
P3 P 0.11629 0.39893 0.96911 1.00000
P4 P 0.88371 0.60107 0.03089 1.00000
P5 P 0.92498 0.03515 0.10617 1.00000
P6 P 0.07502 0.96485 0.89383 1.00000
P7 P 0.73559 0.25682 0.97631 1.00000
P8 P 0.26441 0.74318 0.02369 1.00000
Cl1 Cl 0.75699 0.34364 0.50284 1.00000
Cl2 Cl 0.24301 0.65636 0.49716 1.00000
Cd1 Cd 0.57408 0.51043 0.69989 1.00000
Cd2 Cd 0.42592 0.48957 0.30011 1.00000
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