Ca6MgAu2
Alexandria ALEXAlex-ID: agm005703355 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_712_spg71
Ca3Au Ca5Au2 CaMg2
2023-07-08 16:24:51.140239
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005703355).
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 agm005703355
data_agm005703355
_cell_length_a 9.86684
_cell_length_b 9.11247
_cell_length_c 9.11247
_cell_angle_alpha 67.07556
_cell_angle_beta 57.22151
_cell_angle_gamma 57.22151
_cell_volume 573.75605
_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 0.29595 0.18118 0.81882 1.00000
Ca2 Ca 0.70405 0.81882 0.18118 1.00000
Ca3 Ca 0.70405 0.18118 0.81882 1.00000
Ca4 Ca 0.29595 0.81882 0.18118 1.00000
Ca5 Ca 0.75396 0.44308 0.04900 1.00000
Ca6 Ca 0.24604 0.55692 0.95100 1.00000
Ca7 Ca 0.75396 0.04900 0.44308 1.00000
Ca8 Ca 0.24604 0.95100 0.55692 1.00000
Ca9 Ca 0.97317 0.34220 0.34220 1.00000
Ca10 Ca 0.02683 0.65780 0.65780 1.00000
Ca11 Ca 0.34243 0.34220 0.34220 1.00000
Ca12 Ca 0.65757 0.65780 0.65780 1.00000
Mg1 Mg 0.50000 0.50000 0.50000 1.00000
Mg2 Mg 0.00000 0.00000 0.00000 1.00000
Au1 Au 0.36450 0.13550 0.13550 1.00000
Au2 Au 0.63550 0.86450 0.86450 1.00000
Au3 Au 1.00000 0.29818 0.70182 1.00000
Au4 Au 0.00000 0.70182 0.29818 1.00000
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