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Tm10(BiSb)3

Alexandria ALEX

Alex-ID: agm005671108 · 空间群: P-62m (#189)

基础信息

化学式
Tm10(BiSb)3
Alex-ID
agm005671108
元素数
3
位点数
16
空间群
P-62m (#189)
晶系
hexagonal
体积
435.37
ų
晶胞参数 a
6.2659
Å
晶胞参数 b
8.9572
Å
晶胞参数 c
8.9572
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tm10(BiSb)3
Tm
10.00 · 62.5%
Bi
3.00 · 18.8%
Sb
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.0133
eV/atom
形成能
-0.7284
eV/atom
校正后总能量
-80.3793
eV
原始总能量
-80.3793
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0148
eV
费米能级态密度
15.0749
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C10_0_spg189

分解产物

Tm5Bi3 Tm5Sb3

计算时间

2023-06-19 14:58:40.705263

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: agm005671108).

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 agm005671108
data_agm005671108
_cell_length_a     6.26590
_cell_length_b     8.95717
_cell_length_c     8.95717
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       435.36694
_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 0.24570 0.66667 0.33333 1.00000
  Tm2 Tm 0.24570 0.33333 0.66667 1.00000
  Tm3 Tm 0.75430 0.33333 0.66667 1.00000
  Tm4 Tm 0.75430 0.66667 0.33333 1.00000
  Tm5 Tm 0.50000 0.00000 0.75722 1.00000
  Tm6 Tm 0.50000 0.75722 0.00000 1.00000
  Tm7 Tm 0.50000 0.24278 0.24278 1.00000
  Tm8 Tm 0.00000 1.00000 0.24466 1.00000
  Tm9 Tm 0.00000 0.24466 1.00000 1.00000
  Tm10 Tm 0.00000 0.75534 0.75534 1.00000
  Bi1 Bi 0.50000 1.00000 0.39159 1.00000
  Bi2 Bi 0.50000 0.39159 1.00000 1.00000
  Bi3 Bi 0.50000 0.60841 0.60841 1.00000
  Sb1 Sb 0.00000 1.00000 0.61191 1.00000
  Sb2 Sb 0.00000 0.61191 1.00000 1.00000
  Sb3 Sb 0.00000 0.38809 0.38809 1.00000
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