Zr3H9I2
Alexandria ALEXAlex-ID: agm006200836 · 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
A2B3C9_1412_spg2
ZrH2I3 Zr4H15 ZrH2
2024-02-02 14:10:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200836).
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 agm006200836
data_agm006200836
_cell_length_a 14.90437
_cell_length_b 3.84636
_cell_length_c 7.20730
_cell_angle_alpha 106.23265
_cell_angle_beta 29.64588
_cell_angle_gamma 100.20820
_cell_volume 194.33781
_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
I1 I 0.25180 0.50959 0.83975 1.00000
I2 I 0.74820 0.49041 0.16025 1.00000
Zr1 Zr 0.36846 0.68532 0.04991 1.00000
Zr2 Zr 0.00000 0.00000 0.00000 1.00000
Zr3 Zr 0.63154 0.31468 0.95009 1.00000
H1 H 0.73521 0.19023 0.51101 1.00000
H2 H 0.89240 0.13127 0.46834 1.00000
H3 H 0.50000 0.00000 0.00000 1.00000
H4 H 0.10760 0.86873 0.53166 1.00000
H5 H 0.62588 0.86533 0.05247 1.00000
H6 H 0.37412 0.13467 0.94753 1.00000
H7 H 0.26479 0.80977 0.48899 1.00000
H8 H 0.00000 0.50000 0.00000 1.00000
H9 H 0.50000 0.50000 0.00000 1.00000
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