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Cs4SmBi3Te8

Alexandria ALEX

Alex-ID: agm045014980 · 空间群: R-3m (#166)

基础信息

化学式
Cs4SmBi3Te8
Alex-ID
agm045014980
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
672.57
ų
晶胞参数 a
10.4304
Å
晶胞参数 b
10.4304
Å
晶胞参数 c
10.4304
Å
α 角
53.10
°
β 角
53.10
°
γ 角
53.10
°

组成

元素组成(原子分数)
组成信息
化学式
Cs4SmBi3Te8
Cs
4.00 · 25.0%
Sm
1.00 · 6.3%
Bi
3.00 · 18.8%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0048
eV/atom
形成能
-0.8143
eV/atom
校正后总能量
-57.9549
eV
原始总能量
-57.9549
eV

电子结构

间接带隙
1.3064
eV
直接带隙
1.4452
eV
费米能级态密度
-0.0024
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

CsBiTe2 CsSmTe2

计算时间

2024-11-01 10:06:11.042643

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: agm045014980).

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 agm045014980
data_agm045014980
_cell_length_a     10.43036
_cell_length_b     10.43036
_cell_length_c     10.43036
_cell_angle_alpha  53.09532
_cell_angle_beta   53.09532
_cell_angle_gamma  53.09532
_cell_volume       672.56920
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.00000 0.50000 1.00000
  Cs4 Cs 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.00000 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.76769 0.27001 0.27001 1.00000
  Te2 Te 0.27001 0.76769 0.27001 1.00000
  Te3 Te 0.23110 0.23110 0.23110 1.00000
  Te4 Te 0.27001 0.27001 0.76769 1.00000
  Te5 Te 0.72999 0.72999 0.23231 1.00000
  Te6 Te 0.76890 0.76890 0.76890 1.00000
  Te7 Te 0.72999 0.23231 0.72999 1.00000
  Te8 Te 0.23231 0.72999 0.72999 1.00000
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