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Tm8Bi3Sb4Te

Alexandria ALEX

Alex-ID: agm043290539 · 空间群: R-3m (#166)

基础信息

化学式
Tm8Bi3Sb4Te
Alex-ID
agm043290539
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
471.78
ų
晶胞参数 a
8.7416
Å
晶胞参数 b
8.7416
Å
晶胞参数 c
8.7416
Å
α 角
59.95
°
β 角
59.95
°
γ 角
59.95
°

组成

元素组成(原子分数)
组成信息
化学式
Tm8Bi3Sb4Te
Tm
8.00 · 50.0%
Bi
3.00 · 18.8%
Sb
4.00 · 25.0%
Te
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0011
eV/atom
形成能
-0.9993
eV/atom
校正后总能量
-83.0349
eV
原始总能量
-83.0349
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.0481
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Tm6Sb5Te Tm4Sb3Te TmBi

计算时间

2024-12-20 09:06:16

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: agm043290539).

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 agm043290539
data_agm043290539
_cell_length_a     8.74158
_cell_length_b     8.74158
_cell_length_c     8.74158
_cell_angle_alpha  59.94765
_cell_angle_beta   59.94765
_cell_angle_gamma  59.94765
_cell_volume       471.77922
_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
  Tm1 Tm 0.75084 0.25357 0.25357 1.00000
  Tm2 Tm 0.25357 0.75084 0.25357 1.00000
  Tm3 Tm 0.24785 0.24785 0.24785 1.00000
  Tm4 Tm 0.25357 0.25357 0.75084 1.00000
  Tm5 Tm 0.74643 0.74643 0.24916 1.00000
  Tm6 Tm 0.75215 0.75215 0.75215 1.00000
  Tm7 Tm 0.74643 0.24916 0.74643 1.00000
  Tm8 Tm 0.24916 0.74643 0.74643 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  Bi3 Bi 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.50000 1.00000
  Sb3 Sb 0.00000 0.50000 0.00000 1.00000
  Sb4 Sb 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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