Pr8Cu4I
Alexandria ALEXAlex-ID: agm097899378 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1149_spg6
PrCu Pr2Cu2I Pr
2025-06-21 09:44:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097899378).
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}
}
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# CIF generated by HEAS from Alexandria entry agm097899378
data_agm097899378
_cell_length_a 3.87560
_cell_length_b 9.49008
_cell_length_c 12.24203
_cell_angle_alpha 55.66270
_cell_angle_beta 89.99904
_cell_angle_gamma 90.00999
_cell_volume 371.79334
_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 0.76926 0.21884 0.30954 1.00000
Pr2 Pr 0.76929 0.70885 0.08356 1.00000
Pr3 Pr 0.26898 0.45208 0.67812 1.00000
Pr4 Pr 0.76898 0.07507 0.73424 1.00000
Pr5 Pr 0.26883 0.91730 0.27861 1.00000
Pr6 Pr 0.26873 0.45710 0.39736 1.00000
Pr7 Pr 0.76930 0.39535 0.95741 1.00000
Pr8 Pr 0.76941 0.79656 0.63008 1.00000
Cu1 Cu 0.26988 0.72193 0.85791 1.00000
Cu2 Cu 0.26965 0.45906 0.10945 1.00000
Cu3 Cu 0.76929 0.65093 0.45107 1.00000
Cu4 Cu 0.26956 0.07327 0.54773 1.00000
I1 I 0.26885 0.07365 0.96492 1.00000
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