Th2MgZn2
Alexandria ALEXAlex-ID: agm003396258 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_2_spg71
Th2Zn ThMgZn ThZn2
2022-02-11 04:25:02.269652
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003396258).
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 agm003396258
data_agm003396258
_cell_length_a 4.19054
_cell_length_b 6.02778
_cell_length_c 6.02778
_cell_angle_alpha 60.22914
_cell_angle_beta 69.65925
_cell_angle_gamma 69.65925
_cell_volume 121.02386
_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
Th1 Th 0.21471 0.28529 0.28529 1.00000
Th2 Th 0.78529 0.71471 0.71471 1.00000
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Zn1 Zn 0.50000 0.28569 0.71431 1.00000
Zn2 Zn 0.50000 0.71431 0.28569 1.00000
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