KVSbBr6
Alexandria ALEXAlex-ID: agm005096005 · 空间群: P312 (#149)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_14_spg149
K3Sb2Br9 VBr3 Sb
2022-12-15 22:56:55.094675
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005096005).
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 agm005096005
data_agm005096005
_cell_length_a 7.14794
_cell_length_b 7.14798
_cell_length_c 7.26045
_cell_angle_alpha 90.00085
_cell_angle_beta 89.99905
_cell_angle_gamma 59.99679
_cell_volume 321.25078
_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
K1 K 0.99999 0.00001 0.99999 1.00000
V1 V 0.66664 0.66667 0.49999 1.00000
Sb1 Sb 0.33329 0.33333 0.49999 1.00000
Br1 Br 0.97861 0.38069 0.28638 1.00000
Br2 Br 0.38066 0.97864 0.71361 1.00000
Br3 Br 0.64064 0.38071 0.71363 1.00000
Br4 Br 0.97861 0.64068 0.71359 1.00000
Br5 Br 0.38067 0.64067 0.28634 1.00000
Br6 Br 0.64065 0.97864 0.28639 1.00000
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