Ac3(PdRh2)2
Alexandria ALEXAlex-ID: agm005673278 · 空间群: P-6m2 (#187)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_689_spg187
Ac3Pd5 AcRh2 Ac4Pd13
2023-06-28 03:29:09.244208
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673278).
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 agm005673278
data_agm005673278
_cell_length_a 4.43303
_cell_length_b 4.43303
_cell_length_c 25.18127
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 428.55870
_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
Ac1 Ac 0.33333 0.66667 0.25300 1.00000
Ac2 Ac 0.33333 0.66667 0.58344 1.00000
Ac3 Ac 0.33333 0.66667 0.91681 1.00000
Ac4 Ac 0.33333 0.66667 0.08032 1.00000
Ac5 Ac 0.33333 0.66667 0.41654 1.00000
Ac6 Ac 0.33333 0.66667 0.74990 1.00000
Pd1 Pd 0.00000 0.00000 0.16670 1.00000
Pd2 Pd 0.00000 0.00000 0.49981 1.00000
Pd3 Pd 0.00000 0.00000 0.83353 1.00000
Pd4 Pd 0.66667 0.33333 0.16666 1.00000
Rh1 Rh 0.66667 0.33333 0.49974 1.00000
Rh2 Rh 0.66667 0.33333 0.83359 1.00000
Rh3 Rh 0.66667 0.33333 0.00071 1.00000
Rh4 Rh 0.66667 0.33333 0.33264 1.00000
Rh5 Rh 0.66667 0.33333 0.66663 1.00000
Rh6 Rh 0.00000 0.00000 0.33266 1.00000
Rh7 Rh 0.00000 0.00000 0.66664 1.00000
Rh8 Rh 0.00000 0.00000 0.00070 1.00000
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