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Th6ZnTc2

Alexandria ALEX

Alex-ID: agm005805246 · 空间群: Immm (#71)

基础信息

化学式
Th6ZnTc2
Alex-ID
agm005805246
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
487.59
ų
晶胞参数 a
8.6242
Å
晶胞参数 b
8.6242
Å
晶胞参数 c
8.6242
Å
α 角
102.04
°
β 角
112.64
°
γ 角
113.98
°

组成

元素组成(原子分数)
组成信息
化学式
Th6ZnTc2
Th
12.00 · 66.7%
Zn
2.00 · 11.1%
Tc
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0750
eV/atom
形成能
-0.1117
eV/atom
校正后总能量
-135.0989
eV
原始总能量
-135.0989
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0056
eV
费米能级态密度
20.8263
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C6_1783_spg71

分解产物

Th2Zn ThZn2 Th7Tc3

计算时间

2023-07-12 23:58:35.109297

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: agm005805246).

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 agm005805246
data_agm005805246
_cell_length_a     8.62419
_cell_length_b     8.62419
_cell_length_c     8.62419
_cell_angle_alpha  102.04334
_cell_angle_beta   112.63976
_cell_angle_gamma  113.97968
_cell_volume       487.59212
_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 0.52876 0.70819 0.82056 1.00000
  Th2 Th 0.47124 0.29181 0.17944 1.00000
  Th3 Th 0.11237 0.29181 0.82056 1.00000
  Th4 Th 0.88763 0.70819 0.17944 1.00000
  Th5 Th 0.80287 0.76078 0.56365 1.00000
  Th6 Th 0.19713 0.23922 0.43635 1.00000
  Th7 Th 0.19713 0.76078 0.95790 1.00000
  Th8 Th 0.80287 0.23922 0.04210 1.00000
  Th9 Th 0.69637 0.36228 0.66592 1.00000
  Th10 Th 0.30363 0.63772 0.33408 1.00000
  Th11 Th 0.30363 0.96955 0.66592 1.00000
  Th12 Th 0.69637 0.03045 0.33408 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.36111 0.86111 1.00000
  Tc2 Tc 0.50000 0.63889 0.13889 1.00000
  Tc3 Tc 0.67535 1.00000 0.67535 1.00000
  Tc4 Tc 0.32465 0.00000 0.32465 1.00000
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