Nd4Pd2I3
Alexandria ALEXAlex-ID: agm005694246 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_352_spg164
Nd7Pd3 NdPd NdI2
2023-06-27 20:41:54.121958
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694246).
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 agm005694246
data_agm005694246
_cell_length_a 4.24472
_cell_length_b 4.24473
_cell_length_c 19.92511
_cell_angle_alpha 90.04747
_cell_angle_beta 89.95251
_cell_angle_gamma 120.00176
_cell_volume 310.90142
_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
Nd1 Nd 0.33368 0.66632 0.87356 1.00000
Nd2 Nd 0.99922 0.00078 0.28833 1.00000
Nd3 Nd 0.00078 0.99922 0.71167 1.00000
Nd4 Nd 0.66632 0.33368 0.12644 1.00000
Pd1 Pd 0.66722 0.33278 0.79728 1.00000
Pd2 Pd 0.33278 0.66722 0.20272 1.00000
I1 I 0.66561 0.33439 0.39737 1.00000
I2 I 0.00000 0.00000 0.00000 1.00000
I3 I 0.33439 0.66561 0.60263 1.00000
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