AsP2H7
Alexandria ALEXAlex-ID: agm006202986 · 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
AB2C7_914_spg8
PH3 AsH
2024-02-01 10:37:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006202986).
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 agm006202986
data_agm006202986
_cell_length_a 4.56836
_cell_length_b 5.98636
_cell_length_c 8.23580
_cell_angle_alpha 94.65975
_cell_angle_beta 56.16492
_cell_angle_gamma 65.97525
_cell_volume 156.17162
_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
H1 H 0.76228 0.86141 0.36691 1.00000
H2 H 0.95516 0.79578 0.79982 1.00000
H3 H 0.49297 0.32408 0.77258 1.00000
H4 H 0.20188 0.28289 0.07935 1.00000
H5 H 0.28746 0.91646 0.36336 1.00000
H6 H 0.35890 0.23372 0.40432 1.00000
H7 H 0.55728 0.68094 0.83648 1.00000
As1 As 0.20401 0.22324 0.89259 1.00000
P1 P 0.79139 0.77788 0.69716 1.00000
P2 P 0.62105 0.96097 0.25559 1.00000
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