Mg2Al2Ir
Alexandria ALEXAlex-ID: agm002931004 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_106_spg139
Mg6Al16Ir7 Mg2AlIr Mg
2016-12-07 23:09:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002931004).
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 agm002931004
data_agm002931004
_cell_length_a 3.51295
_cell_length_b 3.51295
_cell_length_c 8.10999
_cell_angle_alpha 77.49167
_cell_angle_beta 77.49167
_cell_angle_gamma 90.00000
_cell_volume 95.27339
_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 0.41107 0.41107 0.17786 1.00000
Mg2 Mg 0.58893 0.58893 0.82214 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.75000 0.25000 0.50000 1.00000
Al2 Al 0.25000 0.75000 0.50000 1.00000
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