La3Fe2Ir7
Alexandria ALEXAlex-ID: agm024668396 · 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_62_spg12
FeIr Fe4Ir LaIr2
2025-02-04 12:32:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024668396).
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 agm024668396
data_agm024668396
_cell_length_a 9.10576
_cell_length_b 9.10576
_cell_length_c 9.10576
_cell_angle_alpha 34.77777
_cell_angle_beta 34.77777
_cell_angle_gamma 34.77777
_cell_volume 219.24473
_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 0.14047 0.14047 0.14047 1.00000
La3 La 0.85953 0.85953 0.85953 1.00000
Fe1 Fe 0.33273 0.33273 0.33273 1.00000
Fe2 Fe 0.66727 0.66727 0.66727 1.00000
Ir1 Ir 0.50000 0.50000 0.50000 1.00000
Ir2 Ir 0.07892 0.57792 0.57792 1.00000
Ir3 Ir 0.57792 0.57792 0.07892 1.00000
Ir4 Ir 0.57792 0.07892 0.57792 1.00000
Ir5 Ir 0.92108 0.42208 0.42208 1.00000
Ir6 Ir 0.42208 0.92108 0.42208 1.00000
Ir7 Ir 0.42208 0.42208 0.92108 1.00000
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