Pm6IrS5
Alexandria ALEXAlex-ID: agm006124237 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_83_spg12
Pm8IrS7 Pm5Ir3 PmIr2
2023-09-09 10:03:04.232944
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006124237).
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 agm006124237
data_agm006124237
_cell_length_a 7.05921
_cell_length_b 7.05921
_cell_length_c 7.03901
_cell_angle_alpha 99.64288
_cell_angle_beta 99.64287
_cell_angle_gamma 119.86457
_cell_volume 286.68613
_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
S1 S 0.82974 0.17026 0.50000 1.00000
S2 S 0.66635 0.33365 0.00000 1.00000
S3 S 0.50000 0.50000 0.50000 1.00000
S4 S 0.33365 0.66635 1.00000 1.00000
S5 S 0.17026 0.82974 0.50000 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Pm1 Pm 0.41043 0.08146 0.24591 1.00000
Pm2 Pm 0.91854 0.58957 0.75409 1.00000
Pm3 Pm 0.24679 0.24679 0.75210 1.00000
Pm4 Pm 0.75321 0.75321 0.24790 1.00000
Pm5 Pm 0.08146 0.41043 0.24591 1.00000
Pm6 Pm 0.58957 0.91854 0.75409 1.00000
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