Sr(H4Ru3)2
Alexandria ALEXAlex-ID: agm006603268 · 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
AB6C8_520_spg2
H8Ru3 Sr2H6Ru Ru
2024-03-01 00:44:06.076577
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006603268).
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 agm006603268
data_agm006603268
_cell_length_a 4.41124
_cell_length_b 4.79593
_cell_length_c 7.43879
_cell_angle_alpha 86.39983
_cell_angle_beta 109.63032
_cell_angle_gamma 90.25390
_cell_volume 147.91262
_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
Sr1 Sr 0.00000 0.00000 0.00000 1.00000
H1 H 0.36327 0.24833 0.35655 1.00000
H2 H 0.63673 0.75167 0.64345 1.00000
H3 H 0.66699 0.09878 0.18158 1.00000
H4 H 0.37762 0.74664 0.24201 1.00000
H5 H 0.25998 0.47747 0.98260 1.00000
H6 H 0.33301 0.90122 0.81842 1.00000
H7 H 0.62238 0.25336 0.75799 1.00000
H8 H 0.74002 0.52253 0.01740 1.00000
Ru1 Ru 0.18934 0.58639 0.41038 1.00000
Ru2 Ru 0.29535 0.06838 0.59323 1.00000
Ru3 Ru 0.59527 0.44765 0.21020 1.00000
Ru4 Ru 0.81066 0.41361 0.58962 1.00000
Ru5 Ru 0.70465 0.93162 0.40677 1.00000
Ru6 Ru 0.40473 0.55235 0.78980 1.00000
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