Al2TlGa3
Alexandria ALEXAlex-ID: agm071925458 · 空间群: P6/mmm (#191)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1_spg191
Al19Ga Tl AlGa4
2024-09-13 13:54:53.292407
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071925458).
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 agm071925458
data_agm071925458
_cell_length_a 5.83700
_cell_length_b 5.83700
_cell_length_c 4.31993
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 127.46364
_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
Al1 Al 0.66667 0.33333 0.00000 1.00000
Al2 Al 0.33333 0.66667 0.00000 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
Ga1 Ga 0.50000 0.00000 0.50000 1.00000
Ga2 Ga 0.50000 0.50000 0.50000 1.00000
Ga3 Ga 0.00000 0.50000 0.50000 1.00000
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