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SmTl4Bi3S8

Alexandria ALEX

Alex-ID: agm047019832 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
SmTl4Bi3S8
Alex-ID
agm047019832
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
444.01
ų
晶胞参数 a
8.8589
Å
晶胞参数 b
8.8589
Å
晶胞参数 c
8.8589
Å
α 角
55.82
°
β 角
55.82
°
γ 角
55.82
°

组成

元素组成（原子分数）
组成信息
化学式
SmTl4Bi3S8
Sm
1.00 · 6.3%
Tl
4.00 · 25.0%
Bi
3.00 · 18.8%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0002
eV/atom
形成能
-1.0126
eV/atom
校正后总能量
-75.0530
eV
原始总能量
-69.7453
eV

电子结构

间接带隙
0.6996
eV
直接带隙
0.8007
eV
费米能级态密度
-0.0180
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Sm2Tl3BiS6 TlBiS2

计算时间

2024-12-30 04:03:07

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: agm047019832).

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 agm047019832
data_agm047019832
_cell_length_a     8.85890
_cell_length_b     8.85890
_cell_length_c     8.85890
_cell_angle_alpha  55.82353
_cell_angle_beta   55.82353
_cell_angle_gamma  55.82353
_cell_volume       444.00903
_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
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.00000 1.00000
  Bi3 Bi 0.50000 0.00000 0.00000 1.00000
  S1 S 0.73396 0.23884 0.73396 1.00000
  S2 S 0.73396 0.73396 0.23884 1.00000
  S3 S 0.76309 0.76309 0.76309 1.00000
  S4 S 0.23884 0.73396 0.73396 1.00000
  S5 S 0.76116 0.26604 0.26604 1.00000
  S6 S 0.23691 0.23691 0.23691 1.00000
  S7 S 0.26604 0.26604 0.76116 1.00000
  S8 S 0.26604 0.76116 0.26604 1.00000
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