KAl6Sb7(SeCl3)8
Alexandria ALEXAlex-ID: agm011102197 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C7D8E24_0_spg1
KAl6Sb7(SeCl3)8
2025-01-01 15:10:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011102197).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm011102197
data_agm011102197
_cell_length_a 11.38993
_cell_length_b 13.03780
_cell_length_c 13.05040
_cell_angle_alpha 111.20828
_cell_angle_beta 112.86779
_cell_angle_gamma 103.04457
_cell_volume 1505.78650
_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 0.97784 0.46800 0.46826 1.00000
Al1 Al 0.10433 0.40472 0.20274 1.00000
Al2 Al 0.90461 0.60096 0.80078 1.00000
Al3 Al 0.31392 0.07686 0.87183 1.00000
Al4 Al 0.68642 0.92031 0.12543 1.00000
Al5 Al 0.27554 0.40502 0.68061 1.00000
Al6 Al 0.71446 0.58721 0.31785 1.00000
Sb1 Sb 0.09150 0.80383 0.24447 1.00000
Sb2 Sb 0.90950 0.19650 0.75465 1.00000
Sb3 Sb 0.25173 0.14711 0.38733 1.00000
Sb4 Sb 0.75459 0.85503 0.61644 1.00000
Sb5 Sb 0.50086 0.99922 0.49915 1.00000
Sb6 Sb 0.33850 0.94032 0.14555 1.00000
Sb7 Sb 0.66105 0.05828 0.85267 1.00000
Se1 Se 0.09707 0.94296 0.13633 1.00000
Se2 Se 0.90585 0.06030 0.86607 1.00000
Se3 Se 0.31914 0.78713 0.24065 1.00000
Se4 Se 0.67984 0.21121 0.75582 1.00000
Se5 Se 0.24232 0.00096 0.48753 1.00000
Se6 Se 0.76058 0.99936 0.51307 1.00000
Se7 Se 0.48556 0.14915 0.38134 1.00000
Se8 Se 0.51984 0.84988 0.62174 1.00000
Cl1 Cl 0.34429 0.91356 0.80199 1.00000
Cl2 Cl 0.66291 0.08668 0.20004 1.00000
Cl3 Cl 0.43184 0.34528 0.64713 1.00000
Cl4 Cl 0.56843 0.65984 0.35752 1.00000
Cl5 Cl 0.13931 0.58355 0.33582 1.00000
Cl6 Cl 0.87051 0.42334 0.66581 1.00000
Cl7 Cl 0.29523 0.11296 0.04002 1.00000
Cl8 Cl 0.70671 0.88654 0.95837 1.00000
Cl9 Cl 0.07269 0.26235 0.51248 1.00000
Cl10 Cl 0.92124 0.71139 0.48974 1.00000
Cl11 Cl 0.11860 0.05582 0.72527 1.00000
Cl12 Cl 0.87772 0.93443 0.26986 1.00000
Cl13 Cl 0.30227 0.57015 0.67434 1.00000
Cl14 Cl 0.65946 0.41228 0.30382 1.00000
Cl15 Cl 0.49161 0.22261 0.91608 1.00000
Cl16 Cl 0.50419 0.77610 0.07696 1.00000
Cl17 Cl 0.10594 0.40738 0.03862 1.00000
Cl18 Cl 0.89698 0.59313 0.96119 1.00000
Cl19 Cl 0.90026 0.27971 0.14731 1.00000
Cl20 Cl 0.11056 0.72917 0.86429 1.00000
Cl21 Cl 0.28923 0.41658 0.85087 1.00000
Cl22 Cl 0.71066 0.58512 0.15385 1.00000
Cl23 Cl 0.26530 0.35567 0.29704 1.00000
Cl24 Cl 0.74300 0.65007 0.70725 1.00000
