PrMg(H3Ru)2
Alexandria ALEXAlex-ID: agm007455896 · 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_420_spg15
Mg2H4Ru PrH2 PrH5Ru Ru
2024-03-05 16:31:54.443429
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007455896).
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 agm007455896
data_agm007455896
_cell_length_a 6.05656
_cell_length_b 6.05656
_cell_length_c 5.70197
_cell_angle_alpha 78.53817
_cell_angle_beta 78.53817
_cell_angle_gamma 98.73754
_cell_volume 196.87120
_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
Pr1 Pr 0.83397 0.16603 0.75000 1.00000
Pr2 Pr 0.16603 0.83397 0.25000 1.00000
Mg1 Mg 0.39947 0.60053 0.75000 1.00000
Mg2 Mg 0.60053 0.39947 0.25000 1.00000
H1 H 0.45047 0.92206 0.85655 1.00000
H2 H 0.07794 0.54953 0.64345 1.00000
H3 H 0.54953 0.07794 0.14345 1.00000
H4 H 0.92206 0.45047 0.35655 1.00000
H5 H 0.19054 0.18130 0.91735 1.00000
H6 H 0.81870 0.80946 0.58265 1.00000
H7 H 0.80946 0.81870 0.08265 1.00000
H8 H 0.18130 0.19054 0.41735 1.00000
H9 H 0.51435 0.31903 0.62349 1.00000
H10 H 0.68097 0.48565 0.87651 1.00000
H11 H 0.48565 0.68097 0.37651 1.00000
H12 H 0.31903 0.51435 0.12349 1.00000
Ru1 Ru 0.06812 0.32793 0.15988 1.00000
Ru2 Ru 0.67207 0.93188 0.34012 1.00000
Ru3 Ru 0.93188 0.67207 0.84012 1.00000
Ru4 Ru 0.32793 0.06812 0.65988 1.00000
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