Pr7CuI12
Alexandria ALEXAlex-ID: agm005776964 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB7C12_28_spg148
Pr2Cu2I Pr PrI2
2023-07-15 18:50:08.168074
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005776964).
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 agm005776964
data_agm005776964
_cell_length_a 7.04197
_cell_length_b 11.67029
_cell_length_c 11.67029
_cell_angle_alpha 116.06025
_cell_angle_beta 101.60343
_cell_angle_gamma 101.60344
_cell_volume 796.99048
_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
Pr1 Pr 0.10024 0.77172 0.07850 1.00000
Pr2 Pr 0.97826 0.07850 0.30678 1.00000
Pr3 Pr 0.67148 0.69322 0.77172 1.00000
Pr4 Pr 0.50000 0.00000 0.00000 1.00000
Pr5 Pr 0.32852 0.30678 0.22828 1.00000
Pr6 Pr 0.02174 0.92150 0.69322 1.00000
Pr7 Pr 0.89976 0.22828 0.92150 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
I1 I 0.23299 0.52649 0.14252 1.00000
I2 I 0.90953 0.14252 0.61603 1.00000
I3 I 0.62232 0.78307 0.08012 1.00000
I4 I 0.45780 0.08012 0.29704 1.00000
I5 I 0.29350 0.38397 0.52649 1.00000
I6 I 0.16076 0.70296 0.78307 1.00000
I7 I 0.83924 0.29704 0.21693 1.00000
I8 I 0.70650 0.61603 0.47351 1.00000
I9 I 0.54220 0.91988 0.70296 1.00000
I10 I 0.37768 0.21693 0.91988 1.00000
I11 I 0.09047 0.85748 0.38397 1.00000
I12 I 0.76701 0.47351 0.85748 1.00000
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