Th2MgAl2
Alexandria ALEXAlex-ID: agm005950366 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_4_spg65
Th2Al Mg ThAl2
2023-08-03 22:14:01.933523
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005950366).
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 agm005950366
data_agm005950366
_cell_length_a 4.31392
_cell_length_b 4.21914
_cell_length_c 7.51679
_cell_angle_alpha 106.29888
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 131.31482
_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
Th1 Th 0.50000 0.63262 0.26525 1.00000
Th2 Th 0.50000 0.36738 0.73475 1.00000
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.00000 0.19881 0.39763 1.00000
Al2 Al 0.00000 0.80119 0.60237 1.00000
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