Ca12Mg6Cd
Alexandria ALEXAlex-ID: agm003689286 · 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_24_spg148
Ca2Cd CaMg2 Ca
2022-04-28 09:13:16.557514
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003689286).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003689286
data_agm003689286
_cell_length_a 8.65344
_cell_length_b 8.65344
_cell_length_c 8.65344
_cell_angle_alpha 87.63632
_cell_angle_beta 87.63632
_cell_angle_gamma 87.63632
_cell_volume 646.37769
_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 0.80085 0.53658 0.43513 1.00000
Ca2 Ca 0.43513 0.80085 0.53658 1.00000
Ca3 Ca 0.53658 0.43513 0.80085 1.00000
Ca4 Ca 0.19915 0.46342 0.56487 1.00000
Ca5 Ca 0.56487 0.19915 0.46342 1.00000
Ca6 Ca 0.46342 0.56487 0.19915 1.00000
Ca7 Ca 0.01846 0.15084 0.36534 1.00000
Ca8 Ca 0.84916 0.63466 0.98154 1.00000
Ca9 Ca 0.63466 0.98154 0.84916 1.00000
Ca10 Ca 0.98154 0.84916 0.63466 1.00000
Ca11 Ca 0.15084 0.36534 0.01846 1.00000
Ca12 Ca 0.36534 0.01846 0.15084 1.00000
Mg1 Mg 0.74190 0.89795 0.25686 1.00000
Mg2 Mg 0.74314 0.25810 0.10205 1.00000
Mg3 Mg 0.10205 0.74314 0.25810 1.00000
Mg4 Mg 0.25810 0.10205 0.74314 1.00000
Mg5 Mg 0.25686 0.74190 0.89795 1.00000
Mg6 Mg 0.89795 0.25686 0.74190 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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