Ca2(PH3)3
Alexandria ALEXAlex-ID: agm006201508 · 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_941_spg2
PH4 CaH10 CaPH
2024-02-02 07:30:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201508).
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 agm006201508
data_agm006201508
_cell_length_a 9.23719
_cell_length_b 4.24738
_cell_length_c 5.90505
_cell_angle_alpha 83.90738
_cell_angle_beta 79.64124
_cell_angle_gamma 118.28480
_cell_volume 195.73393
_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
Ca1 Ca 0.33884 0.67313 0.90609 1.00000
Ca2 Ca 0.51756 0.32312 0.22565 1.00000
P1 P 0.23397 0.55394 0.45165 1.00000
P2 P 0.97652 0.53690 0.03920 1.00000
P3 P 0.62327 0.56900 0.64888 1.00000
H1 H 0.91799 0.62045 0.25257 1.00000
H2 H 0.95044 0.77931 0.88783 1.00000
H3 H 0.64811 0.28079 0.75174 1.00000
H4 H 0.32139 0.14079 0.01861 1.00000
H5 H 0.80190 0.81501 0.54868 1.00000
H6 H 0.25440 0.25465 0.54686 1.00000
H7 H 0.05457 0.35890 0.55876 1.00000
H8 H 0.81446 0.22182 0.05372 1.00000
H9 H 0.54659 0.87220 0.10978 1.00000
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