Sm12Tl2In5
Alexandria ALEXAlex-ID: agm003371353 · 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_33_spg12
Sm4TlIn3 Sm2In Sm5Tl3
2022-02-07 01:53:35.147173
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003371353).
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 agm003371353
data_agm003371353
_cell_length_a 7.07521
_cell_length_b 9.86855
_cell_length_c 9.33140
_cell_angle_alpha 88.79412
_cell_angle_beta 90.00000
_cell_angle_gamma 111.00642
_cell_volume 608.08260
_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
Sm1 Sm 0.93444 0.86889 0.20892 1.00000
Sm2 Sm 0.08391 0.66943 0.93876 1.00000
Sm3 Sm 0.58552 0.66943 0.93876 1.00000
Sm4 Sm 0.09847 0.69919 0.52449 1.00000
Sm5 Sm 0.60072 0.69919 0.52449 1.00000
Sm6 Sm 0.51731 0.03463 0.69129 1.00000
Sm7 Sm 0.48269 0.96537 0.30871 1.00000
Sm8 Sm 0.90153 0.30081 0.47551 1.00000
Sm9 Sm 0.39928 0.30081 0.47551 1.00000
Sm10 Sm 0.91609 0.33057 0.06124 1.00000
Sm11 Sm 0.41448 0.33057 0.06124 1.00000
Sm12 Sm 0.06556 0.13111 0.79108 1.00000
Tl1 Tl 0.70805 1.00000 1.00000 1.00000
Tl2 Tl 0.29195 0.00000 0.00000 1.00000
In1 In 0.23499 0.46997 0.73572 1.00000
In2 In 0.29153 0.58305 0.24836 1.00000
In3 In 0.00000 0.00000 0.50000 1.00000
In4 In 0.70847 0.41695 0.75164 1.00000
In5 In 0.76501 0.53003 0.26428 1.00000
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