CePr(H3Rh)2
Alexandria ALEXAlex-ID: agm007709022 · 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
Pr2H6Rh CeH3Rh Ce3H2Rh9 PrH4Rh
2024-05-09 21:48:03.090853
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007709022).
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 agm007709022
data_agm007709022
_cell_length_a 6.12559
_cell_length_b 6.12559
_cell_length_c 6.59350
_cell_angle_alpha 77.61420
_cell_angle_beta 77.61420
_cell_angle_gamma 101.53386
_cell_volume 228.04499
_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
Ce1 Ce 0.85308 0.14692 0.25000 1.00000
Ce2 Ce 0.14692 0.85308 0.75000 1.00000
Pr1 Pr 0.40798 0.59202 0.25000 1.00000
Pr2 Pr 0.59202 0.40798 0.75000 1.00000
H1 H 0.42551 0.93188 0.39131 1.00000
H2 H 0.06812 0.57449 0.10869 1.00000
H3 H 0.57449 0.06812 0.60869 1.00000
H4 H 0.93188 0.42551 0.89131 1.00000
H5 H 0.15919 0.20663 0.47897 1.00000
H6 H 0.79337 0.84081 0.02103 1.00000
H7 H 0.84081 0.79337 0.52103 1.00000
H8 H 0.20663 0.15919 0.97897 1.00000
H9 H 0.55432 0.29792 0.12520 1.00000
H10 H 0.70208 0.44568 0.37480 1.00000
H11 H 0.44568 0.70208 0.87480 1.00000
H12 H 0.29792 0.55432 0.62520 1.00000
Rh1 Rh 0.06418 0.31887 0.68956 1.00000
Rh2 Rh 0.68113 0.93582 0.81044 1.00000
Rh3 Rh 0.93582 0.68113 0.31044 1.00000
Rh4 Rh 0.31887 0.06418 0.18956 1.00000
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