La3Y8Tm3
Alexandria ALEXAlex-ID: agm005689869 · 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
Y5Tm LaY2 YTm2
2023-06-29 11:48:39.414887
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689869).
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 agm005689869
data_agm005689869
_cell_length_a 5.72348
_cell_length_b 9.76616
_cell_length_c 9.76604
_cell_angle_alpha 102.60383
_cell_angle_beta 72.97050
_cell_angle_gamma 72.97073
_cell_volume 470.67313
_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
La1 La 0.50000 0.00000 0.00000 1.00000
La2 La 0.00000 0.81665 0.18335 1.00000
La3 La 1.00000 0.18335 0.81665 1.00000
Y1 Y 0.66131 0.12082 0.55674 1.00000
Y2 Y 0.33869 0.87918 0.44326 1.00000
Y3 Y 0.66131 0.55674 0.12082 1.00000
Y4 Y 0.33869 0.44326 0.87918 1.00000
Y5 Y 0.84058 0.76054 0.55818 1.00000
Y6 Y 0.15942 0.23946 0.44182 1.00000
Y7 Y 0.84058 0.55818 0.76054 1.00000
Y8 Y 0.15942 0.44182 0.23946 1.00000
Tm1 Tm 0.50000 0.50000 0.50000 1.00000
Tm2 Tm 0.79760 0.20278 0.20278 1.00000
Tm3 Tm 0.20240 0.79722 0.79722 1.00000
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