La4H8Au
Alexandria ALEXAlex-ID: agm097873435 · 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
AB4C8_1104_spg8
La4H9 LaHAu La2H5
2025-06-16 01:36:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097873435).
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 agm097873435
data_agm097873435
_cell_length_a 3.99188
_cell_length_b 7.21984
_cell_length_c 7.38749
_cell_angle_alpha 111.83997
_cell_angle_beta 81.07249
_cell_angle_gamma 93.80004
_cell_volume 195.22856
_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
La1 La 0.64796 0.13625 0.07197 1.00000
La2 La 0.39776 0.57745 0.03525 1.00000
La3 La 0.78285 0.54180 0.50933 1.00000
La4 La 0.25958 0.07618 0.56732 1.00000
H1 H 0.20129 0.23114 0.95143 1.00000
H2 H 0.26416 0.44088 0.67511 1.00000
H3 H 0.84879 0.48902 0.16346 1.00000
H4 H 0.80276 0.18252 0.40181 1.00000
H5 H 0.76920 0.85231 0.45703 1.00000
H6 H 0.70730 0.25142 0.78238 1.00000
H7 H 0.33352 0.48856 0.31815 1.00000
H8 H 0.37042 0.92378 0.22630 1.00000
Au1 Au 0.11439 0.80870 0.84044 1.00000
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