Th2Al3Pd
Alexandria ALEXAlex-ID: agm017019489 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1899_spg71
ThAlPd ThAl2
2025-04-13 12:27:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017019489).
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 agm017019489
data_agm017019489
_cell_length_a 9.02060
_cell_length_b 8.74081
_cell_length_c 5.95540
_cell_angle_alpha 72.96630
_cell_angle_beta 67.89211
_cell_angle_gamma 39.14159
_cell_volume 274.61617
_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
Th1 Th 0.25000 0.25000 0.25000 1.00000
Th2 Th 0.25707 0.74293 0.74293 1.00000
Th3 Th 0.75000 0.75000 0.75000 1.00000
Th4 Th 0.74293 0.25707 0.25707 1.00000
Al1 Al 0.83272 0.33509 0.66491 1.00000
Al2 Al 0.66491 0.16728 0.83272 1.00000
Al3 Al 0.16728 0.66491 0.33509 1.00000
Al4 Al 0.33509 0.83272 0.16728 1.00000
Al5 Al 0.16578 0.16578 0.83422 1.00000
Al6 Al 0.83422 0.83422 0.16578 1.00000
Pd1 Pd 0.66979 0.66979 0.33021 1.00000
Pd2 Pd 0.33021 0.33021 0.66979 1.00000
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