KVSbI6
Alexandria ALEXAlex-ID: agm005100128 · 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
KV4I11 K3Sb2I9 Sb SbI3
2022-12-15 23:39:18.579284
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100128).
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 agm005100128
data_agm005100128
_cell_length_a 7.67691
_cell_length_b 7.67662
_cell_length_c 7.76879
_cell_angle_alpha 89.99374
_cell_angle_beta 89.99959
_cell_angle_gamma 60.00298
_cell_volume 396.50976
_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 0.99998 0.00001 0.99999 1.00000
V1 V 0.66664 0.66667 0.49999 1.00000
Sb1 Sb 0.33331 0.33334 0.49999 1.00000
I1 I 0.97861 0.38050 0.28445 1.00000
I2 I 0.38046 0.97866 0.71553 1.00000
I3 I 0.64084 0.38051 0.71552 1.00000
I4 I 0.97859 0.64089 0.71554 1.00000
I5 I 0.38048 0.64086 0.28446 1.00000
I6 I 0.64085 0.97862 0.28445 1.00000
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