Sr2Zn2As
Alexandria ALEXAlex-ID: agm005407129 · 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
AB2C2_205_spg139
Sr3Zn8 SrZn5 Sr3As2
2023-03-17 21:58:47.061131
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005407129).
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 agm005407129
data_agm005407129
_cell_length_a 5.79772
_cell_length_b 5.79772
_cell_length_c 5.79772
_cell_angle_alpha 115.67622
_cell_angle_beta 115.67622
_cell_angle_gamma 97.66784
_cell_volume 145.39660
_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
Sr1 Sr 0.25000 0.75000 0.50000 1.00000
Sr2 Sr 0.75000 0.25000 0.50000 1.00000
Zn1 Zn 0.34382 0.34382 0.00000 1.00000
Zn2 Zn 0.65618 0.65618 0.00000 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
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