Tc4Se2S3
Alexandria ALEXAlex-ID: agm005657809 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_223_spg15
TcSe2 Tc TcS2
2023-06-29 01:40:03.880065
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657809).
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 agm005657809
data_agm005657809
_cell_length_a 5.09617
_cell_length_b 9.11167
_cell_length_c 9.11167
_cell_angle_alpha 89.95223
_cell_angle_beta 94.30083
_cell_angle_gamma 94.30082
_cell_volume 420.71208
_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
Tc1 Tc 0.60379 0.14084 0.02262 1.00000
Tc2 Tc 0.89621 0.97738 0.85916 1.00000
Tc3 Tc 0.39621 0.85916 0.97738 1.00000
Tc4 Tc 0.10379 0.02262 0.14084 1.00000
Tc5 Tc 0.93236 0.40608 0.39009 1.00000
Tc6 Tc 0.56764 0.60991 0.59392 1.00000
Tc7 Tc 0.06764 0.59392 0.60991 1.00000
Tc8 Tc 0.43236 0.39009 0.40608 1.00000
Se1 Se 0.62856 0.38095 0.16605 1.00000
Se2 Se 0.87144 0.83395 0.61905 1.00000
Se3 Se 0.37144 0.61905 0.83395 1.00000
Se4 Se 0.12856 0.16605 0.38095 1.00000
S1 S 0.05098 0.20167 0.97082 1.00000
S2 S 0.44902 0.02918 0.79833 1.00000
S3 S 0.94902 0.79833 0.02918 1.00000
S4 S 0.55098 0.97082 0.20167 1.00000
S5 S 0.75000 0.38273 0.61727 1.00000
S6 S 0.25000 0.61727 0.38273 1.00000
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