LaHRhS2
Alexandria ALEXAlex-ID: agm007620329 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_1775_spg11
H8Rh3 Rh17S15 La2S3 Rh
2024-03-21 11:03:07.471797
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007620329).
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 agm007620329
data_agm007620329
_cell_length_a 3.96993
_cell_length_b 4.17418
_cell_length_c 10.69622
_cell_angle_alpha 79.81810
_cell_angle_beta 89.99461
_cell_angle_gamma 89.98041
_cell_volume 174.45780
_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 0.25017 0.67890 0.17486 1.00000
La2 La 0.74983 0.32110 0.82514 1.00000
H1 H 0.24969 0.37134 0.66419 1.00000
H2 H 0.75031 0.62866 0.33581 1.00000
Rh1 Rh 0.24986 0.68181 0.54526 1.00000
Rh2 Rh 0.75014 0.31819 0.45474 1.00000
S1 S 0.74979 0.87189 0.62508 1.00000
S2 S 0.75012 0.20266 0.10468 1.00000
S3 S 0.24988 0.79734 0.89532 1.00000
S4 S 0.25021 0.12811 0.37492 1.00000
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