La4Ir2I3
Alexandria ALEXAlex-ID: agm005694034 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_352_spg164
LaIrI La2IrI LaI3
2023-06-27 04:43:59.553045
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694034).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005694034
data_agm005694034
_cell_length_a 4.26536
_cell_length_b 4.26536
_cell_length_c 19.92413
_cell_angle_alpha 90.05625
_cell_angle_beta 89.94373
_cell_angle_gamma 120.00037
_cell_volume 313.92039
_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 0.33368 0.66632 0.86940 1.00000
La2 La 0.99917 0.00083 0.28806 1.00000
La3 La 0.00083 0.99917 0.71194 1.00000
La4 La 0.66632 0.33368 0.13060 1.00000
Ir1 Ir 0.66724 0.33276 0.79527 1.00000
Ir2 Ir 0.33276 0.66724 0.20473 1.00000
I1 I 0.66546 0.33453 0.39993 1.00000
I2 I 0.00000 0.00000 0.00000 1.00000
I3 I 0.33454 0.66547 0.60007 1.00000
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