Sc6Tl3CS2
Alexandria ALEXAlex-ID: agm083046151 · 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
AB2C3D6_1_spg12
Sc6CS5 Sc2TlS Sc3TlC Tl
2025-02-22 23:18:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm083046151).
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 agm083046151
data_agm083046151
_cell_length_a 6.15595
_cell_length_b 6.15595
_cell_length_c 7.80345
_cell_angle_alpha 82.40024
_cell_angle_beta 97.59976
_cell_angle_gamma 60.03852
_cell_volume 247.08426
_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 0.36460 0.94005 0.67935 1.00000
Sc2 Sc 0.63540 0.05995 0.32065 1.00000
Sc3 Sc 0.94005 0.36460 0.32065 1.00000
Sc4 Sc 0.05995 0.63540 0.67935 1.00000
Sc5 Sc 0.24208 0.75792 0.31897 1.00000
Sc6 Sc 0.75792 0.24208 0.68103 1.00000
Tl1 Tl 0.82766 0.82766 0.00000 1.00000
Tl2 Tl 0.17234 0.17234 0.00000 1.00000
Tl3 Tl 0.50000 0.50000 0.00000 1.00000
C1 C 0.00000 0.00000 0.50000 1.00000
S1 S 0.66600 0.66600 0.50000 1.00000
S2 S 0.33400 0.33400 0.50000 1.00000
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