Th(CuH4)3
Alexandria ALEXAlex-ID: agm007308564 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C12_373_spg160
CuH4 Th4H15 Cu
2024-10-21 17:32:14.156835
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007308564).
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 agm007308564
data_agm007308564
_cell_length_a 5.64603
_cell_length_b 5.64603
_cell_length_c 5.64603
_cell_angle_alpha 81.79044
_cell_angle_beta 81.79044
_cell_angle_gamma 81.79044
_cell_volume 174.93059
_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
Th1 Th 0.07994 0.07994 0.07994 1.00000
Cu1 Cu 0.56595 0.21387 0.21387 1.00000
Cu2 Cu 0.21387 0.21387 0.56595 1.00000
Cu3 Cu 0.21387 0.56595 0.21387 1.00000
H1 H 0.02170 0.66135 0.02170 1.00000
H2 H 0.37935 0.04274 0.37935 1.00000
H3 H 0.39666 0.75246 0.12349 1.00000
H4 H 0.75246 0.12349 0.39666 1.00000
H5 H 0.39666 0.12349 0.75246 1.00000
H6 H 0.12349 0.75246 0.39666 1.00000
H7 H 0.12349 0.39666 0.75246 1.00000
H8 H 0.04274 0.37935 0.37935 1.00000
H9 H 0.02170 0.02170 0.66135 1.00000
H10 H 0.66135 0.02170 0.02170 1.00000
H11 H 0.37935 0.37935 0.04274 1.00000
H12 H 0.75246 0.39666 0.12349 1.00000
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