Ta2Sb5S12
Alexandria ALEXAlex-ID: agm005648740 · 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
A2B5C12_504_spg12
TaS3 Sb2S3 TaS2
2023-06-26 10:54:16.763883
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648740).
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 agm005648740
data_agm005648740
_cell_length_a 7.02631
_cell_length_b 6.71107
_cell_length_c 10.85223
_cell_angle_alpha 80.43192
_cell_angle_beta 108.88888
_cell_angle_gamma 90.00052
_cell_volume 476.63912
_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
Ta1 Ta 0.75509 1.00000 0.00000 1.00000
Ta2 Ta 0.24491 0.00000 1.00000 1.00000
Sb1 Sb 0.79876 0.53814 0.59753 1.00000
Sb2 Sb 0.66382 0.01308 0.32764 1.00000
Sb3 Sb 0.00000 0.50000 0.00000 1.00000
Sb4 Sb 0.33618 0.98692 0.67236 1.00000
Sb5 Sb 0.20124 0.46186 0.40247 1.00000
S1 S 0.93052 0.19635 0.86104 1.00000
S2 S 0.47934 0.75738 0.46128 1.00000
S3 S 0.98194 0.75738 0.46128 1.00000
S4 S 0.32797 0.25473 0.14009 1.00000
S5 S 0.81212 0.25473 0.14009 1.00000
S6 S 0.57241 0.80519 0.14483 1.00000
S7 S 0.42759 0.19481 0.85517 1.00000
S8 S 0.67203 0.74527 0.85991 1.00000
S9 S 0.18788 0.74527 0.85991 1.00000
S10 S 0.52066 0.24262 0.53872 1.00000
S11 S 0.01806 0.24262 0.53872 1.00000
S12 S 0.06948 0.80365 0.13896 1.00000
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