ZrTl(ZnH3)2
Alexandria ALEXAlex-ID: agm007691772 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1189_spg160
TlH3 ZrH2 Zn ZnH2
2025-04-29 18:07:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007691772).
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 agm007691772
data_agm007691772
_cell_length_a 3.76624
_cell_length_b 3.67737
_cell_length_c 9.85797
_cell_angle_alpha 90.52082
_cell_angle_beta 96.68290
_cell_angle_gamma 126.71589
_cell_volume 108.16947
_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
Zr1 Zr 0.91793 0.85337 0.99929 1.00000
Tl1 Tl 0.18283 0.64091 0.49938 1.00000
Zn1 Zn 0.55501 0.02100 0.26268 1.00000
Zn2 Zn 0.26513 0.18845 0.72018 1.00000
H1 H 0.91080 0.92657 0.20648 1.00000
H2 H 0.47624 0.27638 0.12277 1.00000
H3 H 0.83445 0.66223 0.78863 1.00000
H4 H 0.50975 0.06581 0.93599 1.00000
H5 H 0.19228 0.35730 0.88316 1.00000
H6 H 0.15558 0.50798 0.08144 1.00000
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