NdMg(H3Rh)2
Alexandria ALEXAlex-ID: agm007474304 · 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_418_spg15
MgH2Rh NdH4Rh
2024-03-26 06:00:45.781754
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007474304).
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 agm007474304
data_agm007474304
_cell_length_a 6.08286
_cell_length_b 6.08286
_cell_length_c 6.63056
_cell_angle_alpha 70.04566
_cell_angle_beta 70.04566
_cell_angle_gamma 100.86528
_cell_volume 203.44282
_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
Nd1 Nd 0.36997 0.63003 0.75000 1.00000
Nd2 Nd 0.63003 0.36997 0.25000 1.00000
Mg1 Mg 0.79128 0.20872 0.75000 1.00000
Mg2 Mg 0.20872 0.79128 0.25000 1.00000
H1 H 0.42588 0.93805 0.88383 1.00000
H2 H 0.06195 0.57412 0.61617 1.00000
H3 H 0.57412 0.06195 0.11617 1.00000
H4 H 0.93805 0.42588 0.38383 1.00000
H5 H 0.04901 0.18892 0.04999 1.00000
H6 H 0.81108 0.95099 0.45001 1.00000
H7 H 0.95099 0.81108 0.95001 1.00000
H8 H 0.18892 0.04901 0.54999 1.00000
H9 H 0.50661 0.32385 0.64395 1.00000
H10 H 0.67615 0.49339 0.85605 1.00000
H11 H 0.49339 0.67615 0.35605 1.00000
H12 H 0.32385 0.50661 0.14395 1.00000
Rh1 Rh 0.08183 0.23921 0.31055 1.00000
Rh2 Rh 0.76079 0.91817 0.18945 1.00000
Rh3 Rh 0.91817 0.76079 0.68945 1.00000
Rh4 Rh 0.23921 0.08183 0.81055 1.00000
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