Th2Ga5I12
Alexandria ALEXAlex-ID: agm005657683 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_164_spg12
Th(GaI3)2 Ga
2023-06-27 13:24:13.754759
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657683).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005657683
data_agm005657683
_cell_length_a 8.62378
_cell_length_b 10.09602
_cell_length_c 11.68406
_cell_angle_alpha 107.30033
_cell_angle_beta 90.00000
_cell_angle_gamma 115.28290
_cell_volume 868.66710
_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 0.76888 0.00000 0.00000 1.00000
Th2 Th 0.23112 0.00000 0.00000 1.00000
Ga1 Ga 0.28128 0.56257 0.61888 1.00000
Ga2 Ga 0.32260 0.64520 0.27380 1.00000
Ga3 Ga 0.00000 0.00000 0.50000 1.00000
Ga4 Ga 0.67740 0.35480 0.72620 1.00000
Ga5 Ga 0.71872 0.43743 0.38112 1.00000
I1 I 0.98035 0.96070 0.19631 1.00000
I2 I 0.07906 0.65249 0.88218 1.00000
I3 I 0.57342 0.65249 0.88218 1.00000
I4 I 0.11066 0.71951 0.46767 1.00000
I5 I 0.60885 0.71951 0.46767 1.00000
I6 I 0.50868 0.01737 0.81542 1.00000
I7 I 0.49132 0.98263 0.18458 1.00000
I8 I 0.88934 0.28049 0.53233 1.00000
I9 I 0.39115 0.28049 0.53233 1.00000
I10 I 0.92094 0.34751 0.11782 1.00000
I11 I 0.42658 0.34751 0.11782 1.00000
I12 I 0.01965 0.03930 0.80369 1.00000
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