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Alexandria ALEXAlex-ID: agm002349366 · 空间群: I4_1md (#109)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_13_spg8
LaPIr
2019-02-05 03:52:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002349366).
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 agm002349366
data_agm002349366
_cell_length_a 4.16514
_cell_length_b 4.16499
_cell_length_c 7.76372
_cell_angle_alpha 105.54144
_cell_angle_beta 105.54241
_cell_angle_gamma 90.01513
_cell_volume 124.63641
_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
P1 P 0.32995 0.82981 0.65948 1.00000
P2 P 0.57983 0.57997 0.15950 1.00000
Ir1 Ir 0.41230 0.41246 0.82513 1.00000
Ir2 Ir 0.16245 0.66227 0.32508 1.00000
La1 La 0.75021 0.25044 0.50058 1.00000
La2 La 0.00042 0.00020 0.00055 1.00000
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