Th2(PH3)3
Alexandria ALEXAlex-ID: agm006201704 · 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_1274_spg1
PH4 ThPH H2
2024-02-02 07:12:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201704).
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 agm006201704
data_agm006201704
_cell_length_a 8.17413
_cell_length_b 4.01771
_cell_length_c 6.61281
_cell_angle_alpha 92.70577
_cell_angle_beta 57.26828
_cell_angle_gamma 104.78944
_cell_volume 175.53169
_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
Th1 Th 0.31526 0.73399 0.86446 1.00000
Th2 Th 0.68046 0.36047 0.27582 1.00000
P1 P 0.38424 0.71568 0.38175 1.00000
P2 P 0.98792 0.97624 0.88418 1.00000
P3 P 0.64314 0.31986 0.85049 1.00000
H1 H 0.00020 0.56726 0.20597 1.00000
H2 H 0.64598 0.85513 0.48282 1.00000
H3 H 0.23007 0.20136 0.05621 1.00000
H4 H 0.42053 0.26841 0.65831 1.00000
H5 H 0.83194 0.38690 0.61904 1.00000
H6 H 0.22018 0.61524 0.34655 1.00000
H7 H 0.98863 0.98384 0.66915 1.00000
H8 H 0.02410 0.35159 0.87823 1.00000
H9 H 0.62736 0.66404 0.82702 1.00000
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