Tl2CdIn3
Alexandria ALEXAlex-ID: agm017450003 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1816_spg12
Tl5Cd2 CdIn6 Tl6In
2025-04-13 14:09:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017450003).
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 agm017450003
data_agm017450003
_cell_length_a 6.09469
_cell_length_b 6.66497
_cell_length_c 9.96475
_cell_angle_alpha 102.12667
_cell_angle_beta 100.04616
_cell_angle_gamma 115.93267
_cell_volume 339.17911
_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
Tl1 Tl 0.24791 0.74825 0.49634 1.00000
Tl2 Tl 0.75313 0.74834 0.99906 1.00000
Tl3 Tl 0.75209 0.25175 0.50366 1.00000
Tl4 Tl 0.24687 0.25166 0.00094 1.00000
Cd1 Cd 0.66709 0.66792 0.33307 1.00000
Cd2 Cd 0.33291 0.33208 0.66693 1.00000
In1 In 0.33623 0.82956 0.16901 1.00000
In2 In 0.17463 0.66679 0.83155 1.00000
In3 In 0.66377 0.17044 0.83099 1.00000
In4 In 0.82537 0.33321 0.16845 1.00000
In5 In 0.16706 0.16805 0.33519 1.00000
In6 In 0.83294 0.83195 0.66481 1.00000
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