Cs4Pr6ReI14
Alexandria ALEXAlex-ID: agm021634278 · 空间群: P4/mnc (#128)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C6D14_2_spg128
Cs2PrI5 Cs4Pr6ReI13 PrI2 Re
2024-12-12 15:22:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021634278).
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 agm021634278
data_agm021634278
_cell_length_a 10.25497
_cell_length_b 10.25497
_cell_length_c 23.80588
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2503.53127
_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 0.66308 0.16308 0.25000 1.00000
Cs2 Cs 0.33692 0.83692 0.75000 1.00000
Cs3 Cs 0.33692 0.83692 0.25000 1.00000
Cs4 Cs 0.83692 0.66308 0.75000 1.00000
Cs5 Cs 0.16308 0.33692 0.75000 1.00000
Cs6 Cs 0.16308 0.33692 0.25000 1.00000
Cs7 Cs 0.83692 0.66308 0.25000 1.00000
Cs8 Cs 0.66308 0.16308 0.75000 1.00000
Pr1 Pr 0.50000 0.50000 0.12049 1.00000
Pr2 Pr 0.40746 0.23716 0.00000 1.00000
Pr3 Pr 0.00000 0.00000 0.62049 1.00000
Pr4 Pr 0.09254 0.73716 0.50000 1.00000
Pr5 Pr 0.90746 0.26284 0.50000 1.00000
Pr6 Pr 0.73716 0.90746 0.50000 1.00000
Pr7 Pr 0.23716 0.59254 0.00000 1.00000
Pr8 Pr 0.26284 0.09254 0.50000 1.00000
Pr9 Pr 0.59254 0.76284 0.00000 1.00000
Pr10 Pr 0.50000 0.50000 0.87951 1.00000
Pr11 Pr 0.76284 0.40746 0.00000 1.00000
Pr12 Pr 0.00000 0.00000 0.37951 1.00000
Re1 Re 0.00000 0.00000 0.50000 1.00000
Re2 Re 0.50000 0.50000 0.00000 1.00000
I1 I 0.50000 0.50000 0.26357 1.00000
I2 I 0.70139 0.89413 0.36438 1.00000
I3 I 0.60587 0.79861 0.13562 1.00000
I4 I 0.39413 0.20139 0.13562 1.00000
I5 I 0.29861 0.10587 0.63562 1.00000
I6 I 0.80954 0.59894 0.50000 1.00000
I7 I 0.20139 0.60587 0.86438 1.00000
I8 I 0.39413 0.20139 0.86438 1.00000
I9 I 0.00000 0.00000 0.23643 1.00000
I10 I 0.10587 0.70139 0.36438 1.00000
I11 I 0.09894 0.30954 0.00000 1.00000
I12 I 0.90106 0.69046 0.00000 1.00000
I13 I 0.89413 0.29861 0.36438 1.00000
I14 I 0.70139 0.89413 0.63562 1.00000
I15 I 0.79861 0.39413 0.86438 1.00000
I16 I 0.30954 0.90106 0.00000 1.00000
I17 I 0.59894 0.19046 0.50000 1.00000
I18 I 0.69046 0.09894 0.00000 1.00000
I19 I 0.19046 0.40106 0.50000 1.00000
I20 I 0.20139 0.60587 0.13562 1.00000
I21 I 0.00000 0.00000 0.76357 1.00000
I22 I 0.89413 0.29861 0.63562 1.00000
I23 I 0.29861 0.10587 0.36438 1.00000
I24 I 0.10587 0.70139 0.63562 1.00000
I25 I 0.40106 0.80954 0.50000 1.00000
I26 I 0.79861 0.39413 0.13562 1.00000
I27 I 0.60587 0.79861 0.86438 1.00000
I28 I 0.50000 0.50000 0.73643 1.00000
