Ac2Cd6InGa
Alexandria ALEXAlex-ID: agm004938533 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_397_spg59
Ac3Cd11 AcCd2In AcCd11 Ac(CdGa)2
2022-07-23 08:48:36.183360
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004938533).
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 agm004938533
data_agm004938533
_cell_length_a 7.85008
_cell_length_b 7.47986
_cell_length_c 9.58404
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 562.75060
_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
Ac1 Ac 0.50000 0.71716 0.26866 1.00000
Ac2 Ac 0.00000 0.28284 0.76866 1.00000
Ac3 Ac 0.50000 0.71716 0.73134 1.00000
Ac4 Ac 0.00000 0.28284 0.23134 1.00000
Cd1 Cd 0.50000 0.21369 0.25627 1.00000
Cd2 Cd 0.50000 0.21369 0.74373 1.00000
Cd3 Cd 0.00000 0.78631 0.24373 1.00000
Cd4 Cd 0.00000 0.78631 0.75627 1.00000
Cd5 Cd 0.17523 0.97557 0.50000 1.00000
Cd6 Cd 0.82477 0.97557 0.50000 1.00000
Cd7 Cd 0.31150 0.37905 0.50000 1.00000
Cd8 Cd 0.68850 0.37905 0.50000 1.00000
Cd9 Cd 0.81150 0.62095 0.00000 1.00000
Cd10 Cd 0.18850 0.62095 0.00000 1.00000
Cd11 Cd 0.32477 0.02443 0.00000 1.00000
Cd12 Cd 0.67523 0.02443 0.00000 1.00000
In1 In 0.00000 0.59124 0.50000 1.00000
In2 In 0.50000 0.40876 0.00000 1.00000
Ga1 Ga 0.50000 0.02198 0.50000 1.00000
Ga2 Ga 0.00000 0.97802 0.00000 1.00000
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