Pm6Ir2AuSe3
Alexandria ALEXAlex-ID: agm004636631 · 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
AB2C3D6_175_spg12
Pm2IrAu Pm6IrSe5 PmIr2 Pm5Ir3
2022-06-29 06:28:05.960253
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004636631).
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 agm004636631
data_agm004636631
_cell_length_a 7.16224
_cell_length_b 7.16224
_cell_length_c 7.63507
_cell_angle_alpha 98.99562
_cell_angle_beta 98.99562
_cell_angle_gamma 119.96892
_cell_volume 322.29405
_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
Pm1 Pm 0.92247 0.56756 0.76748 1.00000
Pm2 Pm 0.72192 0.72192 0.22988 1.00000
Pm3 Pm 0.07753 0.43244 0.23252 1.00000
Pm4 Pm 0.56756 0.92247 0.76748 1.00000
Pm5 Pm 0.27808 0.27808 0.77012 1.00000
Pm6 Pm 0.43244 0.07753 0.23252 1.00000
Ir1 Ir 0.33257 0.66743 0.00000 1.00000
Ir2 Ir 0.66743 0.33257 0.00000 1.00000
Au1 Au 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.16158 0.83842 0.50000 1.00000
Se2 Se 0.83842 0.16158 0.50000 1.00000
Se3 Se 0.50000 0.50000 0.50000 1.00000
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