CaSi(H3Rh)2
Alexandria ALEXAlex-ID: agm007996145 · 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_1245_spg15
Si2Rh3 Ca3(H6Rh)2 SiH20 SiRh
2024-03-21 08:17:19
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007996145).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007996145
data_agm007996145
_cell_length_a 7.17866
_cell_length_b 7.17866
_cell_length_c 4.78367
_cell_angle_alpha 80.90161
_cell_angle_beta 80.90161
_cell_angle_gamma 118.08229
_cell_volume 206.96539
_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
Ca1 Ca 0.18398 0.81602 0.25000 1.00000
Ca2 Ca 0.81602 0.18398 0.75000 1.00000
Si1 Si 0.50917 0.49083 0.25000 1.00000
Si2 Si 0.49083 0.50917 0.75000 1.00000
H1 H 0.12463 0.45898 0.88728 1.00000
H2 H 0.54102 0.87537 0.61272 1.00000
H3 H 0.87537 0.54102 0.11272 1.00000
H4 H 0.45898 0.12463 0.38728 1.00000
H5 H 0.11756 0.10903 0.96382 1.00000
H6 H 0.89097 0.88244 0.53618 1.00000
H7 H 0.88244 0.89097 0.03618 1.00000
H8 H 0.10903 0.11756 0.46382 1.00000
H9 H 0.09505 0.44856 0.34555 1.00000
H10 H 0.55144 0.90495 0.15445 1.00000
H11 H 0.90495 0.55144 0.65445 1.00000
H12 H 0.44856 0.09505 0.84555 1.00000
Rh1 Rh 0.31490 0.16150 0.63960 1.00000
Rh2 Rh 0.83850 0.68510 0.86040 1.00000
Rh3 Rh 0.68510 0.83850 0.36040 1.00000
Rh4 Rh 0.16150 0.31490 0.13960 1.00000
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