Mg4Cd5In2
Alexandria ALEXAlex-ID: agm005642091 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B4C5_961_spg2
MgCd3 MgCd MgIn6
2023-06-22 03:32:42.682687
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642091).
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 agm005642091
data_agm005642091
_cell_length_a 5.17555
_cell_length_b 7.70618
_cell_length_c 7.48189
_cell_angle_alpha 83.20027
_cell_angle_beta 110.92038
_cell_angle_gamma 81.26506
_cell_volume 270.64248
_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
Mg1 Mg 0.23129 0.12785 0.54472 1.00000
Mg2 Mg 0.85170 0.70476 0.89726 1.00000
Mg3 Mg 0.76871 0.87215 0.45528 1.00000
Mg4 Mg 0.14830 0.29524 0.10274 1.00000
Cd1 Cd 0.82471 0.46451 0.60923 1.00000
Cd2 Cd 0.17529 0.53549 0.39077 1.00000
Cd3 Cd 0.86903 0.07621 0.76886 1.00000
Cd4 Cd 0.50000 0.00000 0.00000 1.00000
Cd5 Cd 0.13097 0.92379 0.23114 1.00000
In1 In 0.47278 0.39799 0.83872 1.00000
In2 In 0.52722 0.60201 0.16128 1.00000
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