CsPr(FeI4)2
Alexandria ALEXAlex-ID: agm004886072 · 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_131_spg2
CsPr2I7 CsFeI4 Fe FeI2
2022-12-21 07:12:37.647775
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004886072).
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
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# CIF generated by HEAS from Alexandria entry agm004886072
data_agm004886072
_cell_length_a 7.51687
_cell_length_b 7.51687
_cell_length_c 11.26458
_cell_angle_alpha 84.10145
_cell_angle_beta 84.10145
_cell_angle_gamma 69.12376
_cell_volume 590.05341
_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 0.00000 0.00000 0.50000 1.00000
Pr1 Pr 0.00000 0.00000 0.00000 1.00000
Fe1 Fe 0.61603 0.61603 0.21128 1.00000
Fe2 Fe 0.38397 0.38397 0.78872 1.00000
I1 I 0.76367 0.27479 0.79328 1.00000
I2 I 0.74545 0.74545 0.00757 1.00000
I3 I 0.69114 0.69114 0.41231 1.00000
I4 I 0.30886 0.30886 0.58769 1.00000
I5 I 0.25455 0.25455 0.99243 1.00000
I6 I 0.27479 0.76367 0.79328 1.00000
I7 I 0.72521 0.23633 0.20672 1.00000
I8 I 0.23633 0.72521 0.20672 1.00000
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