Nb3Tl(VS4)2
Alexandria ALEXAlex-ID: agm011663126 · 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
AB2C3D8_713_spg12
V2S3 Tl2S Nb3VS6
2024-04-24 12:42:35.770199
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011663126).
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 agm011663126
data_agm011663126
_cell_length_a 9.00202
_cell_length_b 9.00202
_cell_length_c 9.00146
_cell_angle_alpha 74.52277
_cell_angle_beta 74.52277
_cell_angle_gamma 21.18740
_cell_volume 253.73455
_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
Nb1 Nb 0.17164 0.17164 0.50352 1.00000
Nb2 Nb 0.82836 0.82836 0.49648 1.00000
Nb3 Nb 0.50000 0.50000 0.50000 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
V1 V 0.21197 0.21197 0.13051 1.00000
V2 V 0.78803 0.78803 0.86949 1.00000
S1 S 0.08370 0.08370 0.32309 1.00000
S2 S 0.34225 0.34225 0.99178 1.00000
S3 S 0.25085 0.25085 0.69374 1.00000
S4 S 0.41484 0.41484 0.31934 1.00000
S5 S 0.58516 0.58516 0.68066 1.00000
S6 S 0.91630 0.91630 0.67691 1.00000
S7 S 0.74915 0.74915 0.30626 1.00000
S8 S 0.65775 0.65775 0.00822 1.00000
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