Pr3Sm8Ho3
Alexandria ALEXAlex-ID: agm005692935 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C8_31_spg71
PrSmHo4 PrSm4 Pr
2023-06-29 10:55:25.092417
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692935).
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 agm005692935
data_agm005692935
_cell_length_a 5.74314
_cell_length_b 9.81173
_cell_length_c 9.81181
_cell_angle_alpha 102.07842
_cell_angle_beta 72.98839
_cell_angle_gamma 72.98826
_cell_volume 478.56790
_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
Pr1 Pr 0.50000 0.00000 0.00000 1.00000
Pr2 Pr 1.00000 0.81897 0.18103 1.00000
Pr3 Pr 0.00000 0.18103 0.81897 1.00000
Sm1 Sm 0.65996 0.11937 0.56026 1.00000
Sm2 Sm 0.34004 0.88063 0.43974 1.00000
Sm3 Sm 0.65996 0.56026 0.11937 1.00000
Sm4 Sm 0.34004 0.43974 0.88063 1.00000
Sm5 Sm 0.83947 0.76332 0.55818 1.00000
Sm6 Sm 0.16053 0.23668 0.44182 1.00000
Sm7 Sm 0.83947 0.55818 0.76332 1.00000
Sm8 Sm 0.16053 0.44182 0.23668 1.00000
Ho1 Ho 0.50000 0.50000 0.50000 1.00000
Ho2 Ho 0.79770 0.20244 0.20244 1.00000
Ho3 Ho 0.20230 0.79756 0.79756 1.00000
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