Sm6Er8H
Alexandria ALEXAlex-ID: agm072933944 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_606_spg2
SmEr2 ErH2 Sm
2024-10-06 12:26:47.581623
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072933944).
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 agm072933944
data_agm072933944
_cell_length_a 6.15088
_cell_length_b 7.94049
_cell_length_c 9.41140
_cell_angle_alpha 85.05846
_cell_angle_beta 77.61210
_cell_angle_gamma 82.47263
_cell_volume 444.29092
_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
Sm1 Sm 0.82040 0.85624 0.60889 1.00000
Sm2 Sm 0.53742 0.42971 0.17721 1.00000
Sm3 Sm 0.39225 0.71470 0.46243 1.00000
Sm4 Sm 0.17960 0.14376 0.39111 1.00000
Sm5 Sm 0.46258 0.57029 0.82279 1.00000
Sm6 Sm 0.60775 0.28530 0.53757 1.00000
Er1 Er 0.75425 0.99890 0.24605 1.00000
Er2 Er 0.24575 0.00110 0.75395 1.00000
Er3 Er 0.10496 0.28185 0.03419 1.00000
Er4 Er 0.68093 0.14087 0.89606 1.00000
Er5 Er 0.96503 0.57385 0.31847 1.00000
Er6 Er 0.89504 0.71815 0.96581 1.00000
Er7 Er 0.31907 0.85913 0.10394 1.00000
Er8 Er 0.03497 0.42615 0.68153 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
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