Th3ScTl4
Alexandria ALEXAlex-ID: agm005994958 · 空间群: P4/mmm (#123)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_1146_spg123
Th2Sc3Tl4 ThTl3 ThTl
2023-10-05 10:08:27.131840
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994958).
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 agm005994958
data_agm005994958
_cell_length_a 3.55174
_cell_length_b 3.55174
_cell_length_c 17.63053
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 222.40657
_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
Sc1 Sc 0.50000 0.50000 0.00000 1.00000
Tl1 Tl 0.00000 0.00000 0.89250 1.00000
Tl2 Tl 0.00000 0.00000 0.10750 1.00000
Tl3 Tl 0.00000 0.00000 0.36898 1.00000
Tl4 Tl 0.00000 0.00000 0.63102 1.00000
Th1 Th 0.50000 0.50000 0.23745 1.00000
Th2 Th 0.50000 0.50000 0.50000 1.00000
Th3 Th 0.50000 0.50000 0.76255 1.00000
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