Ca4AcPd2
Alexandria ALEXAlex-ID: agm024077180 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_234_spg8
Ac7Pd3 Ca5Pd2 Ac
2025-01-02 05:35:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024077180).
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 agm024077180
data_agm024077180
_cell_length_a 6.81937
_cell_length_b 6.81937
_cell_length_c 9.37065
_cell_angle_alpha 65.86142
_cell_angle_beta 114.13858
_cell_angle_gamma 145.45730
_cell_volume 223.28528
_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
Ca1 Ca 0.87649 0.12351 0.56409 1.00000
Ca2 Ca 0.12351 0.87649 0.43591 1.00000
Ca3 Ca 0.33060 0.66940 0.19410 1.00000
Ca4 Ca 0.66940 0.33060 0.80590 1.00000
Ac1 Ac 0.00000 0.00000 0.00000 1.00000
Pd1 Pd 0.32847 0.67153 0.77143 1.00000
Pd2 Pd 0.67153 0.32847 0.22857 1.00000
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