PmCd(H4Ir)2
Alexandria ALEXAlex-ID: agm004875697 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_210_spg2
Cd2H4Ir PmH6Ir Ir
2023-01-01 22:27:38.147059
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875697).
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 agm004875697
data_agm004875697
_cell_length_a 4.83747
_cell_length_b 4.83747
_cell_length_c 6.54060
_cell_angle_alpha 68.29654
_cell_angle_beta 68.29654
_cell_angle_gamma 60.00000
_cell_volume 119.85918
_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 0.50000 0.50000 0.50000 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
H1 H 0.18049 0.18049 0.45853 1.00000
H2 H 0.57759 0.33083 0.18867 1.00000
H3 H 0.81951 0.81951 0.54147 1.00000
H4 H 0.90291 0.57759 0.18867 1.00000
H5 H 0.09709 0.42241 0.81133 1.00000
H6 H 0.33083 0.90291 0.18867 1.00000
H7 H 0.66917 0.09709 0.81133 1.00000
H8 H 0.42241 0.66917 0.81133 1.00000
Ir1 Ir 0.27109 0.27109 0.18674 1.00000
Ir2 Ir 0.72891 0.72891 0.81326 1.00000
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