PmH3Ru
Alexandria ALEXAlex-ID: agm005770029 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_7893_spg14
PmH5Ru PmH2 Ru
2023-07-04 03:07:59.974529
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005770029).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005770029
data_agm005770029
_cell_length_a 4.93538
_cell_length_b 7.35606
_cell_length_c 7.03016
_cell_angle_alpha 90.00001
_cell_angle_beta 61.03535
_cell_angle_gamma 90.00001
_cell_volume 223.30495
_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
Pm1 Pm 0.89662 0.41668 0.29103 1.00000
Pm2 Pm 0.60338 0.91668 0.20897 1.00000
Pm3 Pm 0.10338 0.58332 0.70897 1.00000
Pm4 Pm 0.39662 0.08332 0.79103 1.00000
H1 H 0.19402 0.67158 0.28155 1.00000
H2 H 0.30598 0.17158 0.21845 1.00000
H3 H 0.80598 0.32842 0.71845 1.00000
H4 H 0.69402 0.82842 0.78155 1.00000
H5 H 0.15441 0.93050 0.55080 1.00000
H6 H 0.34559 0.43050 0.94920 1.00000
H7 H 0.84559 0.06950 0.44920 1.00000
H8 H 0.65441 0.56950 0.05080 1.00000
H9 H 0.61948 0.68832 0.44929 1.00000
H10 H 0.88052 0.18832 0.05071 1.00000
H11 H 0.38052 0.31168 0.55071 1.00000
H12 H 0.11948 0.81168 0.94929 1.00000
Ru1 Ru 0.39113 0.69413 0.98934 1.00000
Ru2 Ru 0.10887 0.19413 0.51066 1.00000
Ru3 Ru 0.60887 0.30587 0.01066 1.00000
Ru4 Ru 0.89113 0.80587 0.48934 1.00000
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