Cd(P3H4)2
Alexandria ALEXAlex-ID: agm072234740 · 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
AB6C8_574_spg2
PH3 CdP2 P
2024-10-06 12:10:50.805430
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072234740).
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 agm072234740
data_agm072234740
_cell_length_a 4.38982
_cell_length_b 7.63687
_cell_length_c 9.83028
_cell_angle_alpha 54.44948
_cell_angle_beta 70.57404
_cell_angle_gamma 83.65433
_cell_volume 251.38486
_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
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
P1 P 0.33206 0.70478 0.00923 1.00000
P2 P 0.49441 0.25512 0.38685 1.00000
P3 P 0.53834 0.38431 0.75951 1.00000
P4 P 0.66794 0.29522 0.99077 1.00000
P5 P 0.50559 0.74488 0.61315 1.00000
P6 P 0.46166 0.61569 0.24049 1.00000
H1 H 0.47333 0.23612 0.54389 1.00000
H2 H 0.52667 0.76388 0.45611 1.00000
H3 H 0.36693 0.16151 0.11549 1.00000
H4 H 0.15852 0.72436 0.67236 1.00000
H5 H 0.13767 0.58891 0.35351 1.00000
H6 H 0.63307 0.83849 0.88451 1.00000
H7 H 0.84148 0.27564 0.32764 1.00000
H8 H 0.86233 0.41109 0.64649 1.00000
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