ThBeGa3
Alexandria ALEXAlex-ID: agm005807899 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_5317_spg42
ThBe13 ThGa3 Ga
2023-07-07 13:20:58.350297
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005807899).
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 agm005807899
data_agm005807899
_cell_length_a 4.25834
_cell_length_b 4.25820
_cell_length_c 5.81560
_cell_angle_alpha 68.52218
_cell_angle_beta 68.52329
_cell_angle_gamma 89.99968
_cell_volume 90.21644
_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
Th1 Th 0.39659 0.20010 0.91211 1.00000
Be1 Be 0.02951 0.83294 0.64635 1.00000
Ga1 Ga 0.64107 0.94455 0.42325 1.00000
Ga2 Ga 0.14105 0.44452 0.42321 1.00000
Ga3 Ga 0.79955 0.60307 0.10621 1.00000
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