AcTbSm5Er2
Alexandria ALEXAlex-ID: agm005166364 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_270_spg36
Tb(SmEr3)2 Tb4SmEr Ac Sm
2023-01-19 13:52:06.092281
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005166364).
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 agm005166364
data_agm005166364
_cell_length_a 5.78730
_cell_length_b 9.20829
_cell_length_c 12.10971
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 108.31520
_cell_volume 612.64851
_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
Ac1 Ac 0.61380 0.22760 0.92431 1.00000
Ac2 Ac 0.38620 0.77240 0.42431 1.00000
Tb1 Tb 0.74868 0.49736 0.42429 1.00000
Tb2 Tb 0.25132 0.50264 0.92429 1.00000
Sm1 Sm 0.41892 0.83783 0.08924 1.00000
Sm2 Sm 0.76834 0.53669 0.72001 1.00000
Sm3 Sm 0.42093 0.84185 0.76387 1.00000
Sm4 Sm 0.23078 0.46156 0.62910 1.00000
Sm5 Sm 0.94006 0.88011 0.57218 1.00000
Sm6 Sm 0.58108 0.16217 0.58924 1.00000
Sm7 Sm 0.23166 0.46331 0.22001 1.00000
Sm8 Sm 0.57907 0.15815 0.26387 1.00000
Sm9 Sm 0.76922 0.53844 0.12910 1.00000
Sm10 Sm 0.05994 0.11989 0.07218 1.00000
Er1 Er 0.88817 0.77635 0.92370 1.00000
Er2 Er 0.06165 0.12330 0.77727 1.00000
Er3 Er 0.11183 0.22365 0.42370 1.00000
Er4 Er 0.93835 0.87670 0.27727 1.00000
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