TlC4S4N
Alexandria ALEXAlex-ID: agm005286478 · 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
ABC4D4_111_spg2
Tl2SN2 CS14 C
2024-11-12 00:18:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286478).
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 agm005286478
data_agm005286478
_cell_length_a 5.93443
_cell_length_b 5.90008
_cell_length_c 13.33958
_cell_angle_alpha 81.80337
_cell_angle_beta 89.23537
_cell_angle_gamma 96.64861
_cell_volume 458.97499
_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 0.22310 0.76954 0.49192 1.00000
Tl2 Tl 0.77690 0.23046 0.50808 1.00000
C1 C 0.21772 0.96439 0.03582 1.00000
C2 C 0.78228 0.03561 0.96418 1.00000
C3 C 0.04618 0.93995 0.10710 1.00000
C4 C 0.95382 0.06005 0.89290 1.00000
C5 C 0.19144 0.01531 0.93633 1.00000
C6 C 0.80856 0.98469 0.06367 1.00000
C7 C 0.83310 0.88150 0.25083 1.00000
C8 C 0.16690 0.11850 0.74917 1.00000
S1 S 0.61814 0.95117 0.16464 1.00000
S2 S 0.38186 0.04883 0.83536 1.00000
S3 S 0.61581 0.80170 0.63039 1.00000
S4 S 0.38419 0.19830 0.36961 1.00000
S5 S 0.76828 0.81592 0.37700 1.00000
S6 S 0.23172 0.18408 0.62300 1.00000
S7 S 0.84490 0.58287 0.63654 1.00000
S8 S 0.15510 0.41713 0.36346 1.00000
N1 N 0.03682 0.88357 0.20820 1.00000
N2 N 0.96318 0.11643 0.79180 1.00000
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