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Th8CoBi6

Alexandria ALEX

Alex-ID: agm072149855 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Th8CoBi6
Alex-ID
agm072149855
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
499.19
ų
晶胞参数 a
9.5212
Å
晶胞参数 b
9.5212
Å
晶胞参数 c
6.4380
Å
α 角
90.34
°
β 角
90.34
°
γ 角
121.20
°

组成

元素组成（原子分数）
组成信息
化学式
Th8CoBi6
Th
8.00 · 53.3%
Co
1.00 · 6.7%
Bi
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.0717
eV/atom
形成能
-0.4670
eV/atom
校正后总能量
-96.7941
eV
原始总能量
-96.7941
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
8.7693
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_77_spg147

分解产物

Th3Bi4 Th2Bi Th5CoBi3

计算时间

2024-10-05 20:46:16.616062

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: agm072149855).

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 agm072149855
data_agm072149855
_cell_length_a     9.52120
_cell_length_b     9.52120
_cell_length_c     6.43805
_cell_angle_alpha  90.34258
_cell_angle_beta   90.34258
_cell_angle_gamma  121.19727
_cell_volume       499.19343
_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
  Th1 Th 0.00418 0.24785 0.75162 1.00000
  Th2 Th 0.99604 0.75243 0.24839 1.00000
  Th3 Th 0.24785 0.00418 0.75162 1.00000
  Th4 Th 0.33620 0.66411 0.00010 1.00000
  Th5 Th 0.22428 0.22428 0.21993 1.00000
  Th6 Th 0.75243 0.99604 0.24839 1.00000
  Th7 Th 0.66411 0.33620 0.00010 1.00000
  Th8 Th 0.77590 0.77590 0.78032 1.00000
  Co1 Co 0.00012 0.00012 0.00002 1.00000
  Bi1 Bi 0.40272 0.40272 0.73370 1.00000
  Bi2 Bi 0.60442 0.00219 0.74663 1.00000
  Bi3 Bi 0.00219 0.60442 0.74663 1.00000
  Bi4 Bi 0.59746 0.59746 0.26689 1.00000
  Bi5 Bi 0.39586 0.99811 0.25334 1.00000
  Bi6 Bi 0.99811 0.39586 0.25334 1.00000
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