Sc(H2Rh)4
Alexandria ALEXAlex-ID: agm006567375 · 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_134_spg12
ScH11Rh5 ScH4Rh3 ScH3Rh
2024-02-29 23:14:46.970670
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006567375).
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 agm006567375
data_agm006567375
_cell_length_a 4.91739
_cell_length_b 5.76736
_cell_length_c 5.05645
_cell_angle_alpha 122.92177
_cell_angle_beta 108.06165
_cell_angle_gamma 97.33289
_cell_volume 106.27158
_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
Sc1 Sc 0.50000 0.50000 0.50000 1.00000
H1 H 0.42554 0.64745 0.98495 1.00000
H2 H 0.93440 0.53143 0.82129 1.00000
H3 H 0.43230 0.91964 0.73791 1.00000
H4 H 0.89333 0.94644 0.67976 1.00000
H5 H 0.10667 0.05356 0.32024 1.00000
H6 H 0.56770 0.08036 0.26209 1.00000
H7 H 0.06560 0.46857 0.17871 1.00000
H8 H 0.57446 0.35255 0.01505 1.00000
Rh1 Rh 0.18834 0.83530 0.87691 1.00000
Rh2 Rh 0.81166 0.16470 0.12309 1.00000
Rh3 Rh 0.16290 0.30095 0.81307 1.00000
Rh4 Rh 0.83710 0.69905 0.18693 1.00000
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