V(B3Se4)2
Alexandria ALEXAlex-ID: agm072144070 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_83_spg148
BSe VSe2
2024-10-05 10:30:19.685628
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072144070).
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 agm072144070
data_agm072144070
_cell_length_a 8.11718
_cell_length_b 8.11718
_cell_length_c 8.11718
_cell_angle_alpha 54.23196
_cell_angle_beta 54.23196
_cell_angle_gamma 54.23196
_cell_volume 327.27489
_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
V1 V 0.00000 0.00000 0.00000 1.00000
B1 B 0.53997 0.86545 0.53997 1.00000
B2 B 0.86545 0.53997 0.53997 1.00000
B3 B 0.53997 0.53997 0.86545 1.00000
B4 B 0.46003 0.13455 0.46003 1.00000
B5 B 0.13455 0.46003 0.46003 1.00000
B6 B 0.46003 0.46003 0.13455 1.00000
Se1 Se 0.72506 0.72506 0.72506 1.00000
Se2 Se 0.27494 0.27494 0.27494 1.00000
Se3 Se 0.75311 0.28112 0.75311 1.00000
Se4 Se 0.28112 0.75311 0.75311 1.00000
Se5 Se 0.75311 0.75311 0.28112 1.00000
Se6 Se 0.24689 0.71888 0.24689 1.00000
Se7 Se 0.71888 0.24689 0.24689 1.00000
Se8 Se 0.24689 0.24689 0.71888 1.00000
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