ScHg(H3Rh)2
Alexandria ALEXAlex-ID: agm007707312 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1083_spg15
HgH4 ScH11Rh5 ScH3Rh Hg
2024-03-05 19:31:41.466313
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007707312).
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 agm007707312
data_agm007707312
_cell_length_a 6.14747
_cell_length_b 6.14747
_cell_length_c 5.56574
_cell_angle_alpha 85.66782
_cell_angle_beta 85.66782
_cell_angle_gamma 87.91676
_cell_volume 209.03761
_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 0.61153 0.38847 0.25000 1.00000
Sc2 Sc 0.38847 0.61153 0.75000 1.00000
Hg1 Hg 0.99273 0.00727 0.25000 1.00000
Hg2 Hg 0.00727 0.99273 0.75000 1.00000
H1 H 0.48231 0.04610 0.18377 1.00000
H2 H 0.95390 0.51769 0.31623 1.00000
H3 H 0.51769 0.95390 0.81623 1.00000
H4 H 0.04610 0.48231 0.68377 1.00000
H5 H 0.60771 0.75572 0.40656 1.00000
H6 H 0.24428 0.39229 0.09344 1.00000
H7 H 0.39229 0.24428 0.59344 1.00000
H8 H 0.75572 0.60771 0.90656 1.00000
H9 H 0.39973 0.70377 0.11438 1.00000
H10 H 0.29623 0.60027 0.38562 1.00000
H11 H 0.60027 0.29623 0.88562 1.00000
H12 H 0.70377 0.39973 0.61438 1.00000
Rh1 Rh 0.81617 0.63363 0.56783 1.00000
Rh2 Rh 0.36637 0.18383 0.93217 1.00000
Rh3 Rh 0.18383 0.36637 0.43217 1.00000
Rh4 Rh 0.63363 0.81617 0.06783 1.00000
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