Sm2P2H5
Alexandria ALEXAlex-ID: agm006435530 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_1820_spg5
Sm2PH3 PH4 SmP
2024-02-28 03:38:12.388165
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006435530).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006435530
data_agm006435530
_cell_length_a 7.95955
_cell_length_b 7.95955
_cell_length_c 8.38556
_cell_angle_alpha 83.75169
_cell_angle_beta 83.75169
_cell_angle_gamma 28.00732
_cell_volume 247.89815
_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
Sm1 Sm 0.41690 0.29653 0.03581 1.00000
Sm2 Sm 0.70347 0.58310 0.96419 1.00000
Sm3 Sm 0.89115 0.77650 0.63806 1.00000
Sm4 Sm 0.22350 0.10885 0.36194 1.00000
P1 P 0.04615 0.95385 0.00000 1.00000
P2 P 0.42055 0.57945 0.50000 1.00000
P3 P 0.85611 0.75207 0.29170 1.00000
P4 P 0.24793 0.14389 0.70830 1.00000
H1 H 0.69282 0.34846 0.61641 1.00000
H2 H 0.65154 0.30718 0.38359 1.00000
H3 H 0.33967 0.66321 0.87819 1.00000
H4 H 0.33679 0.66033 0.12181 1.00000
H5 H 0.85179 0.73941 0.91986 1.00000
H6 H 0.26059 0.14821 0.08014 1.00000
H7 H 0.42253 0.30382 0.76746 1.00000
H8 H 0.69618 0.57747 0.23254 1.00000
H9 H 0.94471 0.83048 0.35909 1.00000
H10 H 0.16952 0.05529 0.64091 1.00000
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