Sn2(PH3)3
Alexandria ALEXAlex-ID: agm006192142 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_989_spg1
PH3 Sn
2024-02-02 09:01:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006192142).
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 agm006192142
data_agm006192142
_cell_length_a 10.21827
_cell_length_b 10.40083
_cell_length_c 6.81309
_cell_angle_alpha 145.30949
_cell_angle_beta 57.60365
_cell_angle_gamma 143.32749
_cell_volume 229.24734
_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
Sn1 Sn 0.42329 0.96817 0.30702 1.00000
Sn2 Sn 0.63361 0.04962 0.87687 1.00000
P1 P 0.26331 0.50304 0.09786 1.00000
P2 P 0.94651 0.87601 0.97399 1.00000
P3 P 0.78605 0.52626 0.91370 1.00000
H1 H 0.69505 0.64169 0.19528 1.00000
H2 H 0.01190 0.16710 0.35202 1.00000
H3 H 0.57352 0.26365 0.09914 1.00000
H4 H 0.89269 0.44041 0.28476 1.00000
H5 H 0.82074 0.77749 0.77515 1.00000
H6 H 0.16209 0.01946 0.91758 1.00000
H7 H 0.11934 0.24771 0.74152 1.00000
H8 H 0.22070 0.96485 0.49222 1.00000
H9 H 0.45118 0.55453 0.97290 1.00000
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