Th4InGa2
Alexandria ALEXAlex-ID: agm003459486 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_152_spg166
ThIn Th2Ga ThGa
2022-02-17 10:00:31.189792
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003459486).
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 agm003459486
data_agm003459486
_cell_length_a 4.83884
_cell_length_b 4.83884
_cell_length_c 10.79904
_cell_angle_alpha 77.05356
_cell_angle_beta 77.05356
_cell_angle_gamma 60.00000
_cell_volume 211.52203
_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 0.69869 0.69869 0.90393 1.00000
Th2 Th 0.88632 0.88632 0.34105 1.00000
Th3 Th 0.30131 0.30131 0.09607 1.00000
Th4 Th 0.11368 0.11368 0.65895 1.00000
In1 In 0.50000 0.50000 0.50000 1.00000
Ga1 Ga 0.59667 0.59667 0.20999 1.00000
Ga2 Ga 0.40333 0.40333 0.79001 1.00000
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