Mg3H2Ir3
Alexandria ALEXAlex-ID: agm006138458 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C3_317_spg6
Mg3H5Ir2 Mg2Ir3 MgIr
2023-07-26 21:13:47.151691
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006138458).
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 agm006138458
data_agm006138458
_cell_length_a 3.13886
_cell_length_b 4.58042
_cell_length_c 7.17616
_cell_angle_alpha 72.43283
_cell_angle_beta 90.00111
_cell_angle_gamma 89.99946
_cell_volume 98.36209
_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
Mg1 Mg 0.98199 0.56926 0.86855 1.00000
Mg2 Mg 0.98223 0.96162 0.17227 1.00000
Mg3 Mg 0.98216 0.27780 0.51765 1.00000
H1 H 0.98207 0.82093 0.59597 1.00000
H2 H 0.48207 0.11082 0.34616 1.00000
Ir1 Ir 0.48210 0.47345 0.17874 1.00000
Ir2 Ir 0.48208 0.74784 0.52594 1.00000
Ir3 Ir 0.48208 0.08510 0.85038 1.00000
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