Mn2Zn6Ga
Alexandria ALEXAlex-ID: agm005668345 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1041_spg69
Mn2Zn5Ga Zn
2023-07-08 17:45:02.072536
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005668345).
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 agm005668345
data_agm005668345
_cell_length_a 3.82209
_cell_length_b 6.17539
_cell_length_c 6.03640
_cell_angle_alpha 84.37769
_cell_angle_beta 71.54334
_cell_angle_gamma 71.97323
_cell_volume 128.51378
_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
Mn1 Mn 0.33869 0.50001 0.82261 1.00000
Mn2 Mn 0.66131 0.50000 0.17739 1.00000
Zn1 Zn 0.99228 0.17478 0.84065 1.00000
Zn2 Zn 0.33297 0.17475 0.15930 1.00000
Zn3 Zn 0.66703 0.82525 0.84070 1.00000
Zn4 Zn 0.32992 0.84014 0.50003 1.00000
Zn5 Zn 0.67008 0.15986 0.49997 1.00000
Zn6 Zn 0.00772 0.82522 0.15935 1.00000
Ga1 Ga 0.00000 0.50000 0.50000 1.00000
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