NdAl(H2Rh)4
Alexandria ALEXAlex-ID: agm006834099 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D8_343_spg1
AlRh7 NdH6Rh AlRh H8Rh3
2024-03-05 21:27:56.343650
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006834099).
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 agm006834099
data_agm006834099
_cell_length_a 5.19332
_cell_length_b 5.86183
_cell_length_c 5.25405
_cell_angle_alpha 95.05100
_cell_angle_beta 117.79250
_cell_angle_gamma 95.56726
_cell_volume 139.20464
_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 0.33116 0.21367 0.94440 1.00000
Al1 Al 0.99359 0.75533 0.00145 1.00000
H1 H 0.18488 0.39396 0.44100 1.00000
H2 H 0.78444 0.14183 0.87820 1.00000
H3 H 0.79979 0.14384 0.48968 1.00000
H4 H 0.83751 0.39836 0.16899 1.00000
H5 H 0.61496 0.65186 0.35934 1.00000
H6 H 0.35828 0.12205 0.48214 1.00000
H7 H 0.39799 0.70365 0.63681 1.00000
H8 H 0.13612 0.56075 0.80760 1.00000
Rh1 Rh 0.47716 0.73060 0.00690 1.00000
Rh2 Rh 0.61724 0.93317 0.57615 1.00000
Rh3 Rh 0.99639 0.63024 0.44185 1.00000
Rh4 Rh 0.97049 0.12068 0.26549 1.00000
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