Tl4ZnAs2
Alexandria ALEXAlex-ID: agm096598699 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_6191_spg25
ZnAs2 Tl
2025-04-11 15:26:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096598699).
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 agm096598699
data_agm096598699
_cell_length_a 5.30019
_cell_length_b 4.58942
_cell_length_c 8.16622
_cell_angle_alpha 89.95652
_cell_angle_beta 89.79572
_cell_angle_gamma 89.95854
_cell_volume 198.64019
_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
Tl1 Tl 0.72946 0.49982 0.19096 1.00000
Tl2 Tl 0.72276 0.00018 0.64706 1.00000
Tl3 Tl 0.27724 0.99982 0.35294 1.00000
Tl4 Tl 0.27054 0.50018 0.80904 1.00000
Zn1 Zn 0.50000 0.00000 0.00000 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
As2 As 0.00000 0.50000 0.50000 1.00000
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