Ac2P2H5
Alexandria ALEXAlex-ID: agm006435569 · 空间群: Ima2 (#46)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_314_spg46
Ac2PH3 PH4 AcP
2024-02-28 03:45:40.168923
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006435569).
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 agm006435569
data_agm006435569
_cell_length_a 10.66078
_cell_length_b 10.66078
_cell_length_c 10.66078
_cell_angle_alpha 157.64324
_cell_angle_beta 119.36528
_cell_angle_gamma 65.46752
_cell_volume 398.96083
_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
Ac1 Ac 0.94687 0.40788 0.62425 1.00000
Ac2 Ac 0.05313 0.67738 0.46101 1.00000
Ac3 Ac 0.28363 0.90788 0.46101 1.00000
Ac4 Ac 0.71637 0.17738 0.62425 1.00000
P1 P 0.00000 0.03310 0.03310 1.00000
P2 P 0.50000 0.53310 0.03310 1.00000
P3 P 0.73752 0.79063 0.02815 1.00000
P4 P 0.26248 0.29063 0.05311 1.00000
H1 H 0.41974 0.79318 0.18436 1.00000
H2 H 0.58026 0.76462 0.37343 1.00000
H3 H 0.10881 0.29318 0.37343 1.00000
H4 H 0.89119 0.26462 0.18436 1.00000
H5 H 0.07176 0.91397 0.24046 1.00000
H6 H 0.92824 0.16870 0.84221 1.00000
H7 H 0.17351 0.41397 0.84221 1.00000
H8 H 0.82649 0.66870 0.24046 1.00000
H9 H 0.60350 0.78654 0.89004 1.00000
H10 H 0.39650 0.28654 0.18304 1.00000
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