Ca2Zn12Pd5
Alexandria ALEXAlex-ID: agm005679558 · 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
A2B5C12_0_spg166
CaZn4Pd CaZn3Pd2 Zn3Pd
2023-06-23 02:06:49.747613
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005679558).
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 agm005679558
data_agm005679558
_cell_length_a 6.88548
_cell_length_b 6.88548
_cell_length_c 6.88548
_cell_angle_alpha 83.58385
_cell_angle_beta 83.58386
_cell_angle_gamma 83.58385
_cell_volume 320.73068
_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 0.66943 0.66943 0.66943 1.00000
Ca2 Ca 0.33057 0.33057 0.33057 1.00000
Zn1 Zn 0.28806 0.71194 0.00000 1.00000
Zn2 Zn 0.71194 1.00000 0.28806 1.00000
Zn3 Zn 0.00000 0.28806 0.71194 1.00000
Zn4 Zn 0.71194 0.28806 1.00000 1.00000
Zn5 Zn 0.28806 0.00000 0.71194 1.00000
Zn6 Zn 1.00000 0.71194 0.28806 1.00000
Zn7 Zn 0.34678 0.34678 0.85097 1.00000
Zn8 Zn 0.34678 0.85097 0.34678 1.00000
Zn9 Zn 0.85097 0.34678 0.34678 1.00000
Zn10 Zn 0.65322 0.14903 0.65322 1.00000
Zn11 Zn 0.65322 0.65322 0.14903 1.00000
Zn12 Zn 0.14903 0.65322 0.65322 1.00000
Pd1 Pd 0.00000 0.00000 0.50000 1.00000
Pd2 Pd 0.00000 0.50000 0.00000 1.00000
Pd3 Pd 0.50000 0.00000 0.00000 1.00000
Pd4 Pd 0.89692 0.89692 0.89692 1.00000
Pd5 Pd 0.10308 0.10308 0.10308 1.00000
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