Mg4Zn2Se
Alexandria ALEXAlex-ID: agm005486176 · 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
AB2C4_1148_spg71
Mg2Zn MgZn MgSe
2023-03-17 23:40:29.030658
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005486176).
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 agm005486176
data_agm005486176
_cell_length_a 5.84557
_cell_length_b 5.84557
_cell_length_c 5.84557
_cell_angle_alpha 107.24112
_cell_angle_beta 107.24112
_cell_angle_gamma 114.02987
_cell_volume 153.02956
_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 0.73104 0.73104 0.46207 1.00000
Mg2 Mg 0.26896 0.26896 0.53793 1.00000
Mg3 Mg 0.26896 0.73104 0.00000 1.00000
Mg4 Mg 0.73104 0.26896 0.00000 1.00000
Zn1 Zn 0.25000 0.75000 0.50000 1.00000
Zn2 Zn 0.75000 0.25000 0.50000 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
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