Ta(VS3)2
Alexandria ALEXAlex-ID: agm005689992 · 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
AB2C6_1810_spg12
TaS3 V5S8 TaS2
2023-07-09 17:36:07.991206
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689992).
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 agm005689992
data_agm005689992
_cell_length_a 3.28408
_cell_length_b 7.58210
_cell_length_c 8.28827
_cell_angle_alpha 113.82160
_cell_angle_beta 101.42681
_cell_angle_gamma 90.00000
_cell_volume 184.31710
_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 0.50000 0.00000 0.00000 1.00000
V1 V 0.82561 0.65417 0.65123 1.00000
V2 V 0.17439 0.34583 0.34877 1.00000
S1 S 0.33545 0.89255 0.67091 1.00000
S2 S 0.00929 0.24708 0.01859 1.00000
S3 S 0.67199 0.56897 0.34398 1.00000
S4 S 0.99071 0.75292 0.98141 1.00000
S5 S 0.66455 0.10745 0.32909 1.00000
S6 S 0.32801 0.43103 0.65602 1.00000
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