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K3Tb2BiS6

Alexandria ALEX

Alex-ID: agm033370539 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
K3Tb2BiS6
Alex-ID
agm033370539
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
323.01
ų
晶胞参数 a
9.6798
Å
晶胞参数 b
9.6798
Å
晶胞参数 c
8.7874
Å
α 角
72.00
°
β 角
72.00
°
γ 角
24.43
°

组成

元素组成（原子分数）
组成信息
化学式
K3Tb2BiS6
K
3.00 · 25.0%
Tb
2.00 · 16.7%
Bi
1.00 · 8.3%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0018
eV/atom
形成能
-1.8574
eV/atom
校正后总能量
-63.5053
eV
原始总能量
-59.5245
eV

电子结构

间接带隙
2.4888
eV
直接带隙
2.5009
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

K3Tb2BiS6

计算时间

2024-11-03 03:41:44.609763

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: agm033370539).

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 agm033370539
data_agm033370539
_cell_length_a     9.67978
_cell_length_b     9.67978
_cell_length_c     8.78742
_cell_angle_alpha  71.99858
_cell_angle_beta   71.99858
_cell_angle_gamma  24.42646
_cell_volume       323.01308
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.83449 0.83449 0.33358 1.00000
  K3 K 0.16551 0.16551 0.66642 1.00000
  Tb1 Tb 0.83229 0.83229 0.83526 1.00000
  Tb2 Tb 0.16771 0.16771 0.16474 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  S1 S 0.34099 0.34099 0.61383 1.00000
  S2 S 0.67724 0.67724 0.94350 1.00000
  S3 S 0.65901 0.65901 0.38617 1.00000
  S4 S 0.01221 0.01221 0.26729 1.00000
  S5 S 0.98779 0.98779 0.73271 1.00000
  S6 S 0.32276 0.32276 0.05650 1.00000
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