La2TlZn3
Alexandria ALEXAlex-ID: agm003433763 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_769_spg69
LaTlZn LaZn2
2022-02-15 20:40:16.929832
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003433763).
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 agm003433763
data_agm003433763
_cell_length_a 6.10192
_cell_length_b 6.10192
_cell_length_c 9.07061
_cell_angle_alpha 105.41042
_cell_angle_beta 105.41042
_cell_angle_gamma 102.12067
_cell_volume 299.23591
_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 0.25000 0.75000 0.50000 1.00000
La2 La 0.75765 0.75765 0.00000 1.00000
La3 La 0.75000 0.25000 0.50000 1.00000
La4 La 0.24235 0.24235 1.00000 1.00000
Tl1 Tl 0.66514 0.66514 0.33028 1.00000
Tl2 Tl 0.33486 0.33486 0.66972 1.00000
Zn1 Zn 0.32311 0.83693 0.16005 1.00000
Zn2 Zn 0.16307 0.67689 0.83995 1.00000
Zn3 Zn 0.67689 0.16307 0.83995 1.00000
Zn4 Zn 0.83693 0.32311 0.16005 1.00000
Zn5 Zn 0.16164 0.16164 0.32328 1.00000
Zn6 Zn 0.83836 0.83836 0.67672 1.00000
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