MgH6PdRh2
Alexandria ALEXAlex-ID: agm008018530 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_2461_spg15
MgH5Rh2 H4Pd MgH2Pd3 H8Rh3
2024-03-15 22:26:51.604920
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008018530).
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 agm008018530
data_agm008018530
_cell_length_a 7.62467
_cell_length_b 7.62467
_cell_length_c 4.53301
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 134.94993
_cell_volume 186.50586
_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
Mg1 Mg 0.61695 0.38305 0.25000 1.00000
Mg2 Mg 0.38305 0.61695 0.75000 1.00000
H1 H 0.04835 0.38923 0.48230 1.00000
H2 H 0.61077 0.95165 0.01770 1.00000
H3 H 0.95165 0.61077 0.51770 1.00000
H4 H 0.38923 0.04835 0.98230 1.00000
H5 H 0.34539 0.34539 0.50000 1.00000
H6 H 0.65461 0.65461 0.00000 1.00000
H7 H 0.65461 0.65461 0.50000 1.00000
H8 H 0.34539 0.34539 0.00000 1.00000
H9 H 0.04835 0.38923 0.01770 1.00000
H10 H 0.61077 0.95165 0.48230 1.00000
H11 H 0.95165 0.61077 0.98230 1.00000
H12 H 0.38923 0.04835 0.51770 1.00000
Pd1 Pd 0.14265 0.85735 0.25000 1.00000
Pd2 Pd 0.85735 0.14265 0.75000 1.00000
Rh1 Rh 0.30530 0.15466 0.75000 1.00000
Rh2 Rh 0.84534 0.69470 0.75000 1.00000
Rh3 Rh 0.69470 0.84534 0.25000 1.00000
Rh4 Rh 0.15466 0.30530 0.25000 1.00000
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