Pr4CdIn3
Alexandria ALEXAlex-ID: agm017294471 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_344_spg139
Pr6CdIn5 Pr2CdIn
2024-10-26 13:27:11.229429
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017294471).
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 agm017294471
data_agm017294471
_cell_length_a 8.78995
_cell_length_b 8.78995
_cell_length_c 8.78995
_cell_angle_alpha 143.59125
_cell_angle_beta 143.59125
_cell_angle_gamma 52.43896
_cell_volume 237.85240
_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 0.37582 0.87582 0.50000 1.00000
Pr2 Pr 0.62418 0.12418 0.50000 1.00000
Pr3 Pr 0.12418 0.62418 0.50000 1.00000
Pr4 Pr 0.87582 0.37582 0.50000 1.00000
Cd1 Cd 0.50000 0.50000 0.00000 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
In2 In 0.74838 0.74838 0.00000 1.00000
In3 In 0.25162 0.25162 0.00000 1.00000
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