LaCd2ReH8
Alexandria ALEXAlex-ID: agm007232977 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_1142_spg2
LaReH8 Cd
2024-01-31 18:13:53
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007232977).
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 agm007232977
data_agm007232977
_cell_length_a 4.80022
_cell_length_b 4.80053
_cell_length_c 6.44590
_cell_angle_alpha 89.97439
_cell_angle_beta 89.98143
_cell_angle_gamma 60.02396
_cell_volume 128.66748
_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 0.00000 0.00000 0.50000 1.00000
Cd1 Cd 0.66659 0.66657 0.14583 1.00000
Cd2 Cd 0.33341 0.33343 0.85417 1.00000
Re1 Re 0.00000 0.00000 0.00000 1.00000
H1 H 0.84048 0.32002 0.82115 1.00000
H2 H 0.83938 0.83999 0.82175 1.00000
H3 H 0.32013 0.83994 0.82126 1.00000
H4 H 0.15952 0.67998 0.17885 1.00000
H5 H 0.16062 0.16001 0.17825 1.00000
H6 H 0.67987 0.16006 0.17874 1.00000
H7 H 0.66652 0.66656 0.45952 1.00000
H8 H 0.33348 0.33344 0.54048 1.00000
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