Ac2MgTiPd6
Alexandria ALEXAlex-ID: agm004940720 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_455_spg166
Ti3Pd5 Ac3Pd5 MgPd
2023-01-14 07:24:20.609846
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004940720).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm004940720
data_agm004940720
_cell_length_a 8.48682
_cell_length_b 5.96204
_cell_length_c 8.48697
_cell_angle_alpha 69.42472
_cell_angle_beta 41.12933
_cell_angle_gamma 89.99360
_cell_volume 238.78770
_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 0.22435 0.77549 0.44894 1.00000
Ac2 Ac 0.77565 0.22451 0.55106 1.00000
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Ti1 Ti 0.50000 0.50000 0.00000 1.00000
Pd1 Pd 0.25262 0.74751 0.01425 1.00000
Pd2 Pd 0.74737 0.76184 0.98566 1.00000
Pd3 Pd 0.23828 0.25250 0.49484 1.00000
Pd4 Pd 0.74738 0.25249 0.98575 1.00000
Pd5 Pd 0.25263 0.23816 0.01434 1.00000
Pd6 Pd 0.76172 0.74750 0.50516 1.00000
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