La2Mg(CuH4)3
Alexandria ALEXAlex-ID: agm006479697 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_24_spg166
LaCuH4 MgH6 MgH2 Cu
2024-08-13 22:38:08.361816
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006479697).
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 agm006479697
data_agm006479697
_cell_length_a 6.51785
_cell_length_b 6.51785
_cell_length_c 6.51785
_cell_angle_alpha 54.17064
_cell_angle_beta 54.17064
_cell_angle_gamma 54.17064
_cell_volume 169.15102
_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 0.39799 0.39799 0.39799 1.00000
La2 La 0.60201 0.60201 0.60201 1.00000
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.50000 0.00000 0.00000 1.00000
Cu2 Cu 0.00000 0.00000 0.50000 1.00000
Cu3 Cu 0.00000 0.50000 0.00000 1.00000
H1 H 0.68135 0.14321 0.68135 1.00000
H2 H 0.12585 0.59419 0.12585 1.00000
H3 H 0.59419 0.12585 0.12585 1.00000
H4 H 0.14321 0.68135 0.68135 1.00000
H5 H 0.12585 0.12585 0.59419 1.00000
H6 H 0.68135 0.68135 0.14321 1.00000
H7 H 0.31865 0.85679 0.31865 1.00000
H8 H 0.87415 0.40581 0.87415 1.00000
H9 H 0.40581 0.87415 0.87415 1.00000
H10 H 0.85679 0.31865 0.31865 1.00000
H11 H 0.87415 0.87415 0.40581 1.00000
H12 H 0.31865 0.31865 0.85679 1.00000
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