Th2Zn3Pt
Alexandria ALEXAlex-ID: agm003427839 · 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
AB2C3_769_spg69
ThZnPt ThZn2
2022-02-15 20:51:05.072968
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003427839).
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 agm003427839
data_agm003427839
_cell_length_a 5.76343
_cell_length_b 5.76343
_cell_length_c 9.12504
_cell_angle_alpha 112.88324
_cell_angle_beta 112.88324
_cell_angle_gamma 76.62531
_cell_volume 256.12718
_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 0.75000 0.25000 0.50000 1.00000
Th2 Th 0.73402 0.26598 0.00000 1.00000
Th3 Th 0.25000 0.75000 0.50000 1.00000
Th4 Th 0.26598 0.73402 0.00000 1.00000
Zn1 Zn 0.83693 0.83693 0.16377 1.00000
Zn2 Zn 0.67316 0.67316 0.83623 1.00000
Zn3 Zn 0.16307 0.16307 0.83623 1.00000
Zn4 Zn 0.32684 0.32684 0.16377 1.00000
Zn5 Zn 0.16182 0.16182 0.32363 1.00000
Zn6 Zn 0.83818 0.83818 0.67637 1.00000
Pt1 Pt 0.67047 0.67047 0.34094 1.00000
Pt2 Pt 0.32953 0.32953 0.65906 1.00000
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