La3AlI3
Alexandria ALEXAlex-ID: agm044231693 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_108_spg11
LaI2 La2Al2I LaI
2024-12-10 12:17:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044231693).
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 agm044231693
data_agm044231693
_cell_length_a 9.42740
_cell_length_b 4.40432
_cell_length_c 12.85408
_cell_angle_alpha 90.00000
_cell_angle_beta 92.10668
_cell_angle_gamma 90.00000
_cell_volume 533.35742
_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 0.68334 0.75000 0.84815 1.00000
La2 La 0.31666 0.25000 0.15185 1.00000
La3 La 0.58466 0.75000 0.32162 1.00000
La4 La 0.41534 0.25000 0.67838 1.00000
La5 La 0.77144 0.25000 0.09855 1.00000
La6 La 0.22856 0.75000 0.90145 1.00000
Al1 Al 0.52668 0.75000 0.06875 1.00000
Al2 Al 0.47332 0.25000 0.93125 1.00000
I1 I 0.94552 0.25000 0.86740 1.00000
I2 I 0.05448 0.75000 0.13260 1.00000
I3 I 0.83436 0.25000 0.35078 1.00000
I4 I 0.16564 0.75000 0.64922 1.00000
I5 I 0.64872 0.75000 0.59377 1.00000
I6 I 0.35128 0.25000 0.40623 1.00000
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