Mg4Cu2Se
Alexandria ALEXAlex-ID: agm005487978 · 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_163_spg139
MgCu2 Mg2Cu MgSe
2023-03-17 23:39:13.543838
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005487978).
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 agm005487978
data_agm005487978
_cell_length_a 7.40128
_cell_length_b 7.40128
_cell_length_c 7.40128
_cell_angle_alpha 139.78684
_cell_angle_beta 139.78684
_cell_angle_gamma 58.17710
_cell_volume 167.47789
_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 0.50000 0.00000 0.50000 1.00000
Mg2 Mg 0.00000 0.50000 0.50000 1.00000
Mg3 Mg 0.21315 0.21315 0.00000 1.00000
Mg4 Mg 0.78685 0.78685 0.00000 1.00000
Cu1 Cu 0.40791 0.40791 0.00000 1.00000
Cu2 Cu 0.59209 0.59209 0.00000 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
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