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K4Ce3BiS8

Alexandria ALEX

Alex-ID: agm004729397 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
K4Ce3BiS8
Alex-ID
agm004729397
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
452.40
ų
晶胞参数 a
8.4238
Å
晶胞参数 b
8.8263
Å
晶胞参数 c
8.4221
Å
α 角
118.52
°
β 角
120.01
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
K4Ce3BiS8
K
4.00 · 25.0%
Ce
3.00 · 18.8%
Bi
1.00 · 6.3%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0185
eV/atom
形成能
-1.8736
eV/atom
校正后总能量
-89.0882
eV
原始总能量
-83.7805
eV

电子结构

间接带隙
0.0258
eV
直接带隙
0.0258
eV
费米能级态密度
17.3466
总磁矩
3.0078
μB

其他信息

原型 ID

AB3C4D8_70_spg166

分解产物

K19Ce11S30 K2(CeS2)3 K3Ce3BiS8 Bi

计算时间

2023-02-12 06:33:06.176468

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: agm004729397).

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 agm004729397
data_agm004729397
_cell_length_a     8.42377
_cell_length_b     8.82634
_cell_length_c     8.42208
_cell_angle_alpha  118.51869
_cell_angle_beta   120.00663
_cell_angle_gamma  90.00000
_cell_volume       452.39618
_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 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  S1 S 0.23629 0.70741 0.97127 1.00000
  S2 S 0.23618 0.70743 0.47236 1.00000
  S3 S 0.26468 0.29429 0.52936 1.00000
  S4 S 0.73498 0.70741 0.97127 1.00000
  S5 S 0.26502 0.29259 0.02873 1.00000
  S6 S 0.73532 0.70571 0.47064 1.00000
  S7 S 0.76382 0.29257 0.52764 1.00000
  S8 S 0.76371 0.29259 0.02873 1.00000
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