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Th8ZnTc4

Alexandria ALEX

Alex-ID: agm098175693 · 空间群: Cm (#8)

基础信息

化学式
Th8ZnTc4
Alex-ID
agm098175693
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
353.05
ų
晶胞参数 a
5.2497
Å
晶胞参数 b
8.6876
Å
晶胞参数 c
8.6925
Å
α 角
117.02
°
β 角
91.33
°
γ 角
88.69
°

组成

元素组成(原子分数)
组成信息
化学式
Th8ZnTc4
Th
8.00 · 61.5%
Zn
1.00 · 7.7%
Tc
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1917
eV/atom
形成能
-0.0033
eV/atom
校正后总能量
-102.1640
eV
原始总能量
-102.1640
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0226
eV
费米能级态密度
13.3248
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_240_spg12

分解产物

ThZn2 Th7Tc3 Th2ZnTc3

计算时间

2025-06-20 01:26:53

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: agm098175693).

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 agm098175693
data_agm098175693
_cell_length_a     5.24966
_cell_length_b     8.68759
_cell_length_c     8.69248
_cell_angle_alpha  117.01684
_cell_angle_beta   91.32954
_cell_angle_gamma  88.69441
_cell_volume       353.04680
_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 0.77903 0.21815 0.35169 1.00000
  Th2 Th 0.74842 0.15947 0.84049 1.00000
  Th3 Th 0.74039 0.63853 0.36154 1.00000
  Th4 Th 0.77945 0.64823 0.78191 1.00000
  Th5 Th 0.26607 0.35779 0.13369 1.00000
  Th6 Th 0.26074 0.31698 0.68271 1.00000
  Th7 Th 0.18662 0.81660 0.18379 1.00000
  Th8 Th 0.26616 0.86630 0.64220 1.00000
  Zn1 Zn 0.53080 0.97889 0.02084 1.00000
  Tc1 Tc 0.04248 0.99649 0.00353 1.00000
  Tc2 Tc 0.87333 0.00183 0.49959 1.00000
  Tc3 Tc 0.87360 0.50038 0.99830 1.00000
  Tc4 Tc 0.15289 0.50037 0.49972 1.00000
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