Mg6ScCd2
Alexandria ALEXAlex-ID: agm005673314 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_734_spg12
MgScCd2 Mg
2023-07-08 16:04:29.954866
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673314).
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 agm005673314
data_agm005673314
_cell_length_a 4.20980
_cell_length_b 7.31640
_cell_length_c 7.17912
_cell_angle_alpha 107.25190
_cell_angle_beta 107.04947
_cell_angle_gamma 90.00000
_cell_volume 200.97434
_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 0.39466 0.84321 0.78933 1.00000
Mg2 Mg 0.60534 0.15679 0.21067 1.00000
Mg3 Mg 0.71986 0.83625 0.43973 1.00000
Mg4 Mg 0.17000 0.49951 0.34000 1.00000
Mg5 Mg 0.28014 0.16375 0.56027 1.00000
Mg6 Mg 0.83000 0.50049 0.66000 1.00000
Sc1 Sc 0.50000 0.50000 0.00000 1.00000
Cd1 Cd 0.94311 0.17725 0.88622 1.00000
Cd2 Cd 0.05689 0.82275 0.11378 1.00000
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