La3Zr2Al7
Alexandria ALEXAlex-ID: agm101658982 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C7_313_spg12
Zr6Al7 LaAl2 LaAl
2025-05-15 10:02:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101658982).
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 agm101658982
data_agm101658982
_cell_length_a 9.83912
_cell_length_b 9.83912
_cell_length_c 9.83912
_cell_angle_alpha 34.23921
_cell_angle_beta 34.23921
_cell_angle_gamma 34.23921
_cell_volume 268.89261
_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
La1 La 0.00000 0.00000 0.00000 1.00000
La2 La 0.85958 0.85958 0.85958 1.00000
La3 La 0.14042 0.14042 0.14042 1.00000
Zr1 Zr 0.66627 0.66627 0.66627 1.00000
Zr2 Zr 0.33373 0.33373 0.33373 1.00000
Al1 Al 0.50000 0.50000 0.50000 1.00000
Al2 Al 0.41369 0.41369 0.91499 1.00000
Al3 Al 0.91499 0.41369 0.41369 1.00000
Al4 Al 0.41369 0.91499 0.41369 1.00000
Al5 Al 0.58631 0.58631 0.08501 1.00000
Al6 Al 0.58631 0.08501 0.58631 1.00000
Al7 Al 0.08501 0.58631 0.58631 1.00000
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