CsPH3O3F
Alexandria ALEXAlex-ID: agm006330128 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3E3_10_spg14
CsPH3O4F PH3 CsHF2 CsP(HO2)2
2024-12-31 08:40:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006330128).
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 agm006330128
data_agm006330128
_cell_length_a 7.05890
_cell_length_b 12.26104
_cell_length_c 8.67419
_cell_angle_alpha 90.00000
_cell_angle_beta 127.19562
_cell_angle_gamma 90.00000
_cell_volume 598.02650
_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
Cs1 Cs 0.57130 0.82103 0.65249 1.00000
Cs2 Cs 0.42870 0.32103 0.84751 1.00000
Cs3 Cs 0.42870 0.17897 0.34751 1.00000
Cs4 Cs 0.57130 0.67897 0.15249 1.00000
P1 P 0.89917 0.54126 0.72268 1.00000
P2 P 0.10083 0.04126 0.77732 1.00000
P3 P 0.10083 0.45874 0.27732 1.00000
P4 P 0.89917 0.95874 0.22268 1.00000
H1 H 0.78274 0.45394 0.59118 1.00000
H2 H 0.21726 0.95394 0.90882 1.00000
H3 H 0.21726 0.54606 0.40882 1.00000
H4 H 0.78274 0.04606 0.09118 1.00000
H5 H 0.79235 0.53736 0.92002 1.00000
H6 H 0.20765 0.03736 0.57998 1.00000
H7 H 0.20765 0.46264 0.07998 1.00000
H8 H 0.79235 0.96264 0.42002 1.00000
H9 H 0.07851 0.70080 0.67454 1.00000
H10 H 0.92149 0.20080 0.82546 1.00000
H11 H 0.92149 0.29920 0.32546 1.00000
H12 H 0.07851 0.79920 0.17454 1.00000
O1 O 0.14792 0.50562 0.89295 1.00000
O2 O 0.85208 0.00562 0.60705 1.00000
O3 O 0.85208 0.49438 0.10705 1.00000
O4 O 0.14792 0.99438 0.39295 1.00000
O5 O 0.73648 0.56869 0.78719 1.00000
O6 O 0.26352 0.06869 0.71281 1.00000
O7 O 0.26352 0.43131 0.21281 1.00000
O8 O 0.73648 0.93131 0.28719 1.00000
O9 O 0.88607 0.63849 0.60568 1.00000
O10 O 0.11393 0.13849 0.89432 1.00000
O11 O 0.11393 0.36151 0.39432 1.00000
O12 O 0.88607 0.86151 0.10568 1.00000
F1 F 0.22706 0.75106 0.72754 1.00000
F2 F 0.77294 0.25106 0.77246 1.00000
F3 F 0.77294 0.24894 0.27246 1.00000
F4 F 0.22706 0.74894 0.22754 1.00000
