Sm8Ir3SBr4
Alexandria ALEXAlex-ID: agm004714976 · 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
AB3C4D8_70_spg166
Sm7Ir3 Sm3IrBr3 Sm2SBr2 Sm5Ir3
2023-02-05 18:23:01.593236
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004714976).
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 agm004714976
data_agm004714976
_cell_length_a 8.31578
_cell_length_b 8.99031
_cell_length_c 8.31563
_cell_angle_alpha 117.55227
_cell_angle_beta 120.00058
_cell_angle_gamma 90.00000
_cell_volume 455.16428
_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
Sm1 Sm 0.23876 0.69541 0.95672 1.00000
Sm2 Sm 0.23873 0.69539 0.47747 1.00000
Sm3 Sm 0.26879 0.30645 0.53758 1.00000
Sm4 Sm 0.71796 0.69541 0.95672 1.00000
Sm5 Sm 0.28204 0.30459 0.04328 1.00000
Sm6 Sm 0.73121 0.69355 0.46242 1.00000
Sm7 Sm 0.76127 0.30461 0.52253 1.00000
Sm8 Sm 0.76124 0.30459 0.04328 1.00000
Ir1 Ir 0.50000 0.50000 0.00000 1.00000
Ir2 Ir 0.50000 0.50000 0.50000 1.00000
Ir3 Ir 0.00000 0.50000 0.50000 1.00000
S1 S 0.00000 0.50000 0.00000 1.00000
Br1 Br 0.50000 0.00000 0.00000 1.00000
Br2 Br 0.50000 0.00000 0.50000 1.00000
Br3 Br 0.00000 0.00000 0.00000 1.00000
Br4 Br 0.00000 0.00000 0.50000 1.00000
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