Nd2Pa4Rh9
Alexandria ALEXAlex-ID: agm005646944 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B4C9_65_spg164
PaRh2 NdPaRh2 PaRh3
2023-06-15 12:37:38.433138
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005646944).
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 agm005646944
data_agm005646944
_cell_length_a 4.59256
_cell_length_b 4.59256
_cell_length_c 17.24006
_cell_angle_alpha 90.00002
_cell_angle_beta 89.99999
_cell_angle_gamma 120.00000
_cell_volume 314.90414
_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 0.33333 0.66667 0.75114 1.00000
Nd2 Nd 0.66667 0.33333 0.24886 1.00000
Pa1 Pa 0.33333 0.66667 0.40955 1.00000
Pa2 Pa 0.66667 0.33333 0.59045 1.00000
Pa3 Pa 0.66667 0.33333 0.90095 1.00000
Pa4 Pa 0.33333 0.66667 0.09905 1.00000
Rh1 Rh 1.00000 1.00000 0.33603 1.00000
Rh2 Rh 0.00000 0.00000 0.66397 1.00000
Rh3 Rh 1.00000 1.00000 0.84189 1.00000
Rh4 Rh 0.00000 0.00000 0.15811 1.00000
Rh5 Rh 0.33333 0.66667 0.57951 1.00000
Rh6 Rh 0.66667 0.33333 0.42049 1.00000
Rh7 Rh 0.66667 0.33333 0.06786 1.00000
Rh8 Rh 0.33333 0.66667 0.93214 1.00000
Rh9 Rh 0.00000 0.00000 0.50000 1.00000
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