Ca5(ZnCd6)2
Alexandria ALEXAlex-ID: agm005684132 · 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
A2B5C12_38_spg12
CaCd3 CaCd2 Ca2Zn17
2023-06-23 02:46:47.906528
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005684132).
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 agm005684132
data_agm005684132
_cell_length_a 7.59997
_cell_length_b 7.84450
_cell_length_c 8.90683
_cell_angle_alpha 63.87286
_cell_angle_beta 88.84259
_cell_angle_gamma 90.00000
_cell_volume 476.62758
_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 0.56247 0.75572 0.48856 1.00000
Ca2 Ca 0.02572 0.70072 0.59856 1.00000
Ca3 Ca 0.50000 0.00000 0.00000 1.00000
Ca4 Ca 0.97428 0.29928 0.40144 1.00000
Ca5 Ca 0.43753 0.24428 0.51144 1.00000
Zn1 Zn 1.00000 0.68255 1.00000 1.00000
Zn2 Zn 0.00000 0.31745 0.00000 1.00000
Cd1 Cd 0.09285 0.08938 0.82124 1.00000
Cd2 Cd 0.75566 0.33404 0.71095 1.00000
Cd3 Cd 0.75566 0.95500 0.71095 1.00000
Cd4 Cd 0.33511 0.41398 0.77460 1.00000
Cd5 Cd 0.33511 0.81142 0.77460 1.00000
Cd6 Cd 0.68476 0.54965 0.90070 1.00000
Cd7 Cd 0.31524 0.45035 0.09930 1.00000
Cd8 Cd 0.66489 0.58602 0.22540 1.00000
Cd9 Cd 0.66489 0.18858 0.22540 1.00000
Cd10 Cd 0.24434 0.66596 0.28905 1.00000
Cd11 Cd 0.24434 0.04500 0.28905 1.00000
Cd12 Cd 0.90715 0.91062 0.17876 1.00000
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