Li2ZnH8Se
Alexandria ALEXAlex-ID: agm007228486 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_1869_spg2
ZnH2 H2 Li2Se
2024-01-28 14:31:33.531320
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007228486).
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 agm007228486
data_agm007228486
_cell_length_a 4.06024
_cell_length_b 4.80454
_cell_length_c 9.94352
_cell_angle_alpha 74.08734
_cell_angle_beta 52.62638
_cell_angle_gamma 80.00717
_cell_volume 148.23674
_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
Li1 Li 0.42601 0.18226 0.60095 1.00000
Li2 Li 0.57399 0.81774 0.39905 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
H1 H 0.53590 0.45549 0.15658 1.00000
H2 H 0.04111 0.91850 0.15020 1.00000
H3 H 0.65395 0.49005 0.05848 1.00000
H4 H 0.46410 0.54451 0.84342 1.00000
H5 H 0.95889 0.08150 0.84980 1.00000
H6 H 0.34605 0.50995 0.94152 1.00000
H7 H 0.63333 0.79582 0.58013 1.00000
H8 H 0.36667 0.20418 0.41987 1.00000
Se1 Se 0.00000 0.50000 0.50000 1.00000
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