Sm2(PH3)3
Alexandria ALEXAlex-ID: agm006201593 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_1553_spg8
Sm2PH3 PH4 SmP
2024-02-22 02:33:36
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201593).
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 agm006201593
data_agm006201593
_cell_length_a 4.29504
_cell_length_b 5.73282
_cell_length_c 9.09732
_cell_angle_alpha 64.75695
_cell_angle_beta 103.40085
_cell_angle_gamma 90.01115
_cell_volume 195.85085
_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 0.49599 0.27369 0.56642 1.00000
Sm2 Sm 0.92586 0.80597 0.42397 1.00000
P1 P 0.54194 0.72310 0.65975 1.00000
P2 P 0.68797 0.10305 0.94612 1.00000
P3 P 0.88038 0.35169 0.33123 1.00000
H1 H 0.47321 0.20259 0.00847 1.00000
H2 H 0.62914 0.66070 0.83474 1.00000
H3 H 0.40006 0.71385 0.37150 1.00000
H4 H 0.79462 0.40817 0.15718 1.00000
H5 H 0.76036 0.84738 0.08553 1.00000
H6 H 0.96316 0.20675 0.00510 1.00000
H7 H 0.23611 0.63835 0.04393 1.00000
H8 H 0.02077 0.36885 0.61707 1.00000
H9 H 0.19045 0.69584 0.94899 1.00000
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