Ac(Sn3Ir2)2
Alexandria ALEXAlex-ID: agm030595348 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C6_23_spg121
Ac(SnIr)2 Sn2Ir
2024-08-24 23:43:49.947729
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm030595348).
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 agm030595348
data_agm030595348
_cell_length_a 7.02908
_cell_length_b 7.02908
_cell_length_c 7.02908
_cell_angle_alpha 118.92251
_cell_angle_beta 118.92251
_cell_angle_gamma 91.87663
_cell_volume 249.42757
_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
Ac1 Ac 0.00000 0.00000 0.00000 1.00000
Sn1 Sn 0.47334 0.47334 0.34016 1.00000
Sn2 Sn 0.13318 0.13318 0.65984 1.00000
Sn3 Sn 0.52666 0.86682 0.00000 1.00000
Sn4 Sn 0.00000 0.50000 0.50000 1.00000
Sn5 Sn 0.86682 0.52666 0.00000 1.00000
Sn6 Sn 0.50000 0.00000 0.50000 1.00000
Ir1 Ir 0.40000 0.40000 0.63538 1.00000
Ir2 Ir 0.23537 0.60000 0.00000 1.00000
Ir3 Ir 0.76463 0.76463 0.36462 1.00000
Ir4 Ir 0.60000 0.23537 0.00000 1.00000
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