La(H2Rh)4
Alexandria ALEXAlex-ID: agm006569701 · 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
AB4C8_84_spg12
LaH6Rh H8Rh3 Rh
2024-02-29 21:54:45.343012
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006569701).
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 agm006569701
data_agm006569701
_cell_length_a 5.55689
_cell_length_b 5.64060
_cell_length_c 5.37442
_cell_angle_alpha 105.00863
_cell_angle_beta 78.82974
_cell_angle_gamma 60.31393
_cell_volume 130.53479
_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 0.50000 0.50000 0.50000 1.00000
H1 H 0.99257 0.65610 0.22738 1.00000
H2 H 0.54193 0.14100 0.11164 1.00000
H3 H 0.41435 0.85598 0.28871 1.00000
H4 H 0.01162 0.18175 0.15687 1.00000
H5 H 0.98838 0.81825 0.84313 1.00000
H6 H 0.58565 0.14402 0.71129 1.00000
H7 H 0.45807 0.85900 0.88836 1.00000
H8 H 0.00743 0.34390 0.77262 1.00000
Rh1 Rh 0.19125 0.81101 0.12787 1.00000
Rh2 Rh 0.80875 0.18899 0.87213 1.00000
Rh3 Rh 0.74240 0.75261 0.02349 1.00000
Rh4 Rh 0.25760 0.24739 0.97651 1.00000
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