Mg3H2Ir3
Alexandria ALEXAlex-ID: agm006138461 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C3_319_spg5
Mg3H5Ir2 Mg2Ir3 MgIr
2023-07-26 21:16:22.326939
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006138461).
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 agm006138461
data_agm006138461
_cell_length_a 4.51070
_cell_length_b 5.51156
_cell_length_c 4.57568
_cell_angle_alpha 90.00177
_cell_angle_beta 120.48433
_cell_angle_gamma 89.63053
_cell_volume 98.02853
_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 0.88869 0.54795 0.61785 1.00000
Mg2 Mg 0.55507 0.21172 0.95063 1.00000
Mg3 Mg 0.22206 0.87977 0.29597 1.00000
H1 H 0.39518 0.54729 0.62022 1.00000
H2 H 0.04603 0.21255 0.44457 1.00000
Ir1 Ir 0.87849 0.03613 0.63670 1.00000
Ir2 Ir 0.56550 0.72350 0.98029 1.00000
Ir3 Ir 0.22203 0.37975 0.24932 1.00000
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