Cd12In6Ga
Alexandria ALEXAlex-ID: agm006111219 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_25_spg166
Cd4In3 Cd Ga
2023-08-25 19:48:07.084509
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111219).
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 agm006111219
data_agm006111219
_cell_length_a 8.10204
_cell_length_b 8.10204
_cell_length_c 8.10204
_cell_angle_alpha 104.29342
_cell_angle_beta 104.29342
_cell_angle_gamma 104.29345
_cell_volume 471.82585
_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
Cd1 Cd 0.54638 0.18893 0.62738 1.00000
Cd2 Cd 0.18893 0.62738 0.54638 1.00000
Cd3 Cd 0.62738 0.54638 0.18893 1.00000
Cd4 Cd 0.45362 0.81107 0.37262 1.00000
Cd5 Cd 0.81107 0.37262 0.45362 1.00000
Cd6 Cd 0.37262 0.45362 0.81107 1.00000
Cd7 Cd 0.26547 0.05059 0.78579 1.00000
Cd8 Cd 0.21421 0.73453 0.94941 1.00000
Cd9 Cd 0.94941 0.21421 0.73453 1.00000
Cd10 Cd 0.73453 0.94941 0.21421 1.00000
Cd11 Cd 0.78579 0.26547 0.05059 1.00000
Cd12 Cd 0.05059 0.78579 0.26547 1.00000
In1 In 0.13572 0.21028 0.42232 1.00000
In2 In 0.78972 0.57768 0.86428 1.00000
In3 In 0.57768 0.86428 0.78972 1.00000
In4 In 0.86428 0.78972 0.57768 1.00000
In5 In 0.21028 0.42232 0.13572 1.00000
In6 In 0.42232 0.13572 0.21028 1.00000
Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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