Ca(Zn2Cd)2
Alexandria ALEXAlex-ID: agm012124995 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1971_spg12
CaCd3 CaCd6 Ca2Zn17
2024-05-28 13:38:35.419258
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012124995).
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 agm012124995
data_agm012124995
_cell_length_a 9.35411
_cell_length_b 9.35411
_cell_length_c 9.35411
_cell_angle_alpha 157.32465
_cell_angle_beta 152.91039
_cell_angle_gamma 35.60997
_cell_volume 143.51974
_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 0.50000 0.00000 0.50000 1.00000
Zn1 Zn 0.35160 0.35160 0.00000 1.00000
Zn2 Zn 0.64840 0.64840 0.00000 1.00000
Zn3 Zn 0.92752 0.42752 0.50000 1.00000
Zn4 Zn 0.07248 0.57248 0.50000 1.00000
Cd1 Cd 0.19695 0.19695 0.00000 1.00000
Cd2 Cd 0.80305 0.80305 0.00000 1.00000
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