CsP(IO4)2
Alexandria ALEXAlex-ID: agm004875252 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_929_spg12
Cs2I4O11 PIO5 CsPO3
2023-01-05 22:04:34.325804
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875252).
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 agm004875252
data_agm004875252
_cell_length_a 6.30096
_cell_length_b 5.48175
_cell_length_c 7.72988
_cell_angle_alpha 77.65324
_cell_angle_beta 65.94762
_cell_angle_gamma 54.91987
_cell_volume 199.44705
_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 0.50000 0.50000 0.50000 1.00000
P1 P 0.00000 0.00000 0.00000 1.00000
I1 I 0.29620 0.26088 0.14673 1.00000
I2 I 0.70380 0.73912 0.85327 1.00000
O1 O 0.92893 0.30332 0.83882 1.00000
O2 O 0.55485 0.77321 0.11709 1.00000
O3 O 0.07107 0.69668 0.16118 1.00000
O4 O 0.44515 0.22679 0.88291 1.00000
O5 O 0.65480 0.17795 0.14560 1.00000
O6 O 0.34520 0.82205 0.85440 1.00000
O7 O 0.02165 0.17795 0.14560 1.00000
O8 O 0.97835 0.82205 0.85440 1.00000
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