NbTlCuS3
Alexandria ALEXAlex-ID: agm002237014 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_1_spg11
Nb2Tl3Cu3S8 Nb3TlS6 Tl2S Cu
2018-07-24 07:47:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002237014).
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 agm002237014
data_agm002237014
_cell_length_a 3.55713
_cell_length_b 8.64041
_cell_length_c 9.25349
_cell_angle_alpha 114.40911
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 258.98559
_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
S1 S 0.75000 0.13213 0.87172 1.00000
S2 S 0.25000 0.86787 0.12828 1.00000
S3 S 0.25000 0.21984 0.55344 1.00000
S4 S 0.75000 0.78016 0.44656 1.00000
S5 S 0.75000 0.54012 0.85146 1.00000
S6 S 0.25000 0.45988 0.14854 1.00000
Tl1 Tl 0.25000 0.78675 0.73996 1.00000
Tl2 Tl 0.75000 0.21325 0.26004 1.00000
Nb1 Nb 0.25000 0.33127 0.85033 1.00000
Nb2 Nb 0.75000 0.66873 0.14967 1.00000
Cu1 Cu 0.25000 0.91763 0.38799 1.00000
Cu2 Cu 0.75000 0.08237 0.61201 1.00000
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