Mg3PaIr3
Alexandria ALEXAlex-ID: agm005905409 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_286_spg166
Mg2PaIr3 Mg3Ir PaIr
2023-08-06 06:36:01.087853
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005905409).
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 agm005905409
data_agm005905409
_cell_length_a 5.53352
_cell_length_b 5.61375
_cell_length_c 5.53351
_cell_angle_alpha 109.76522
_cell_angle_beta 109.17563
_cell_angle_gamma 109.76521
_cell_volume 131.83925
_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 0.49971 0.00349 1.00000 1.00000
Mg2 Mg 0.50029 0.50378 0.50029 1.00000
Mg3 Mg 0.00000 0.00349 0.49971 1.00000
Pa1 Pa 0.00000 0.50326 1.00000 1.00000
Ir1 Ir 0.49996 0.50365 1.00000 1.00000
Ir2 Ir 0.50004 0.00368 0.50004 1.00000
Ir3 Ir 0.00000 0.50365 0.49996 1.00000
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