TbAl2Ga
Alexandria ALEXAlex-ID: agm005752203 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_7722_spg63
TbAl3 TbGa3
2023-07-11 18:20:17.233679
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752203).
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 agm005752203
data_agm005752203
_cell_length_a 4.21219
_cell_length_b 8.60183
_cell_length_c 9.15133
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.17255
_cell_volume 321.48401
_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
Tb1 Tb 0.50000 0.00000 0.50000 1.00000
Tb2 Tb 0.50000 0.00000 0.00000 1.00000
Tb3 Tb 0.69320 0.38640 0.25000 1.00000
Tb4 Tb 0.30680 0.61360 0.75000 1.00000
Al1 Al 0.10274 0.20548 0.75000 1.00000
Al2 Al 0.05071 0.10142 0.25000 1.00000
Al3 Al 0.89726 0.79452 0.25000 1.00000
Al4 Al 0.94929 0.89858 0.75000 1.00000
Al5 Al 0.30739 0.61477 0.39379 1.00000
Al6 Al 0.69261 0.38523 0.60621 1.00000
Al7 Al 0.69261 0.38523 0.89379 1.00000
Al8 Al 0.30739 0.61477 0.10621 1.00000
Ga1 Ga 0.85785 0.71570 0.52959 1.00000
Ga2 Ga 0.14215 0.28430 0.02959 1.00000
Ga3 Ga 0.85785 0.71570 0.97041 1.00000
Ga4 Ga 0.14215 0.28430 0.47041 1.00000
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