CdH7Ir4
Alexandria ALEXAlex-ID: agm006512684 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C7_925_spg44
Cd2H7Ir Ir H2
2024-03-04 01:11:57.148225
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006512684).
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 agm006512684
data_agm006512684
_cell_length_a 8.48311
_cell_length_b 8.48311
_cell_length_c 2.92861
_cell_angle_alpha 80.05908
_cell_angle_beta 80.05908
_cell_angle_gamma 142.28990
_cell_volume 108.97697
_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
Cd1 Cd 0.99178 0.99178 0.55339 1.00000
H1 H 0.24444 0.97084 0.43205 1.00000
H2 H 0.05483 0.70398 0.16164 1.00000
H3 H 0.54961 0.69642 0.41938 1.00000
H4 H 0.97084 0.24444 0.43205 1.00000
H5 H 0.70398 0.05483 0.16164 1.00000
H6 H 0.69642 0.54961 0.41938 1.00000
H7 H 0.46516 0.46516 0.07548 1.00000
Ir1 Ir 0.16231 0.69949 0.61060 1.00000
Ir2 Ir 0.69949 0.16231 0.61060 1.00000
Ir3 Ir 0.59358 0.36787 0.06174 1.00000
Ir4 Ir 0.36787 0.59358 0.06174 1.00000
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