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K3ThAl3B12Se12Cl

Alexandria ALEX

Alex-ID: agm010344530 · 空间群: P6_322 (#182)

Alexandria Database API

基础信息

化学式
K3ThAl3B12Se12Cl
Alex-ID
agm010344530
元素数
6
位点数
64
空间群
P6_322 (#182)
晶系
hexagonal
体积
1,504.54
ų
晶胞参数 a
13.1888
Å
晶胞参数 b
13.1888
Å
晶胞参数 c
9.9877
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
K3ThAl3B12Se12Cl
K
6.00 · 9.4%
Th
2.00 · 3.1%
Al
6.00 · 9.4%
B
24.00 · 37.5%
Se
24.00 · 37.5%
Cl
2.00 · 3.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7355
eV/atom
校正后总能量
-337.5413
eV
原始总能量
-337.5413
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0115
eV
费米能级态密度
9.6513
总磁矩
1.2057
μB

其他信息

原型 ID

ABC3D3E12F12_0_spg182

分解产物

K3ThAl3B12Se12Cl

计算时间

2024-09-13 11:16:40.874299

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010344530).

文献引用

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

BibTeX 
@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...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm010344530
data_agm010344530
_cell_length_a     13.18880
_cell_length_b     13.18880
_cell_length_c     9.98765
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1504.54311
_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 0.19898 0.00000 0.50000 1.00000
  K2 K 0.80102 0.80102 0.50000 1.00000
  K3 K 0.00000 0.19898 0.50000 1.00000
  K4 K 0.80102 0.00000 0.00000 1.00000
  K5 K 0.19898 0.19898 0.00000 1.00000
  K6 K 0.00000 0.80102 0.00000 1.00000
  Th1 Th 0.33333 0.66667 0.25000 1.00000
  Th2 Th 0.66667 0.33333 0.75000 1.00000
  Al1 Al 0.54166 0.00000 0.50000 1.00000
  Al2 Al 0.45834 0.45834 0.50000 1.00000
  Al3 Al 0.00000 0.54166 0.50000 1.00000
  Al4 Al 0.45834 0.00000 0.00000 1.00000
  Al5 Al 0.54166 0.54166 0.00000 1.00000
  Al6 Al 0.00000 0.45834 0.00000 1.00000
  B1 B 0.46105 0.79344 0.71783 1.00000
  B2 B 0.33239 0.53895 0.71783 1.00000
  B3 B 0.20656 0.66761 0.71783 1.00000
  B4 B 0.79344 0.46105 0.28217 1.00000
  B5 B 0.53895 0.33239 0.28217 1.00000
  B6 B 0.66761 0.20656 0.28217 1.00000
  B7 B 0.53895 0.20656 0.21783 1.00000
  B8 B 0.66761 0.46105 0.21783 1.00000
  B9 B 0.79344 0.33239 0.21783 1.00000
  B10 B 0.20656 0.53895 0.78217 1.00000
  B11 B 0.46105 0.66761 0.78217 1.00000
  B12 B 0.33239 0.79344 0.78217 1.00000
  B13 B 0.33488 0.74487 0.61743 1.00000
  B14 B 0.40999 0.66512 0.61743 1.00000
  B15 B 0.25513 0.59001 0.61743 1.00000
  B16 B 0.74487 0.33488 0.38257 1.00000
  B17 B 0.66512 0.40999 0.38257 1.00000
  B18 B 0.59001 0.25513 0.38257 1.00000
  B19 B 0.66512 0.25513 0.11743 1.00000
  B20 B 0.59001 0.33488 0.11743 1.00000
  B21 B 0.74487 0.40999 0.11743 1.00000
  B22 B 0.25513 0.66512 0.88257 1.00000
  B23 B 0.33488 0.59001 0.88257 1.00000
  B24 B 0.40999 0.74487 0.88257 1.00000
  Se1 Se 0.61567 0.93917 0.68034 1.00000
  Se2 Se 0.32350 0.38433 0.68034 1.00000
  Se3 Se 0.06083 0.67650 0.68034 1.00000
  Se4 Se 0.93917 0.61567 0.31966 1.00000
  Se5 Se 0.38433 0.32350 0.31966 1.00000
  Se6 Se 0.67650 0.06083 0.31966 1.00000
  Se7 Se 0.38433 0.06083 0.18034 1.00000
  Se8 Se 0.67650 0.61567 0.18034 1.00000
  Se9 Se 0.93917 0.32350 0.18034 1.00000
  Se10 Se 0.06083 0.38433 0.81966 1.00000
  Se11 Se 0.61567 0.67650 0.81966 1.00000
  Se12 Se 0.32350 0.93917 0.81966 1.00000
  Se13 Se 0.34132 0.83759 0.45094 1.00000
  Se14 Se 0.49627 0.65868 0.45094 1.00000
  Se15 Se 0.16241 0.50373 0.45094 1.00000
  Se16 Se 0.83759 0.34132 0.54906 1.00000
  Se17 Se 0.65868 0.49627 0.54906 1.00000
  Se18 Se 0.50373 0.16241 0.54906 1.00000
  Se19 Se 0.65868 0.16241 0.95094 1.00000
  Se20 Se 0.50373 0.34132 0.95094 1.00000
  Se21 Se 0.83759 0.49627 0.95094 1.00000
  Se22 Se 0.16241 0.65868 0.04906 1.00000
  Se23 Se 0.34132 0.50373 0.04906 1.00000
  Se24 Se 0.49627 0.83759 0.04906 1.00000
  Cl1 Cl 0.00000 0.00000 0.75000 1.00000
  Cl2 Cl 0.00000 0.00000 0.25000 1.00000
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