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Tc6GeB2

Alexandria ALEX

Alex-ID: agm005694254 · 空间群: Immm (#71)

基础信息

化学式
Tc6GeB2
Alex-ID
agm005694254
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
225.35
ų
晶胞参数 a
6.6507
Å
晶胞参数 b
6.6507
Å
晶胞参数 c
6.6507
Å
α 角
105.12
°
β 角
110.36
°
γ 角
113.04
°

组成

元素组成(原子分数)
组成信息
化学式
Tc6GeB2
Tc
12.00 · 66.7%
Ge
2.00 · 11.1%
B
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0801
eV/atom
形成能
-0.1924
eV/atom
校正后总能量
-163.7996
eV
原始总能量
-163.7996
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
12.8153
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_798_spg71

分解产物

Tc2Ge Tc7B3 TcGe

计算时间

2023-07-06 11:23:53.646297

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: agm005694254).

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 agm005694254
data_agm005694254
_cell_length_a     6.65068
_cell_length_b     6.65068
_cell_length_c     6.65068
_cell_angle_alpha  105.11609
_cell_angle_beta   110.35965
_cell_angle_gamma  113.03619
_cell_volume       225.34737
_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
  Tc1 Tc 0.48128 0.29373 0.18754 1.00000
  Tc2 Tc 0.51872 0.70627 0.81246 1.00000
  Tc3 Tc 0.89381 0.70627 0.18754 1.00000
  Tc4 Tc 0.10619 0.29373 0.81246 1.00000
  Tc5 Tc 0.19365 0.75973 0.95337 1.00000
  Tc6 Tc 0.80635 0.24027 0.04663 1.00000
  Tc7 Tc 0.80636 0.75973 0.56608 1.00000
  Tc8 Tc 0.19364 0.24027 0.43392 1.00000
  Tc9 Tc 0.30500 0.98363 0.67863 1.00000
  Tc10 Tc 0.69500 0.01637 0.32137 1.00000
  Tc11 Tc 0.69500 0.37363 0.67863 1.00000
  Tc12 Tc 0.30500 0.62637 0.32137 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.38500 0.88500 1.00000
  B2 B 0.50000 0.61500 0.11500 1.00000
  B3 B 0.35043 1.00000 0.35043 1.00000
  B4 B 0.64957 0.00000 0.64957 1.00000
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