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Th3Zn7Cu2

Alexandria ALEX

Alex-ID: agm024552469 · 空间群: R-3m (#166)

基础信息

化学式
Th3Zn7Cu2
Alex-ID
agm024552469
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
224.46
ų
晶胞参数 a
9.2993
Å
晶胞参数 b
9.2993
Å
晶胞参数 c
9.2993
Å
α 角
34.03
°
β 角
34.03
°
γ 角
34.03
°

组成

元素组成(原子分数)
组成信息
化学式
Th3Zn7Cu2
Th
3.00 · 25.0%
Zn
7.00 · 58.3%
Cu
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0499
eV/atom
形成能
-0.2108
eV/atom
校正后总能量
-42.0642
eV
原始总能量
-42.0642
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0513
eV
费米能级态密度
8.0521
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

ThZn3Cu2 ThZn2

计算时间

2025-05-16 00:52:06

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: agm024552469).

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 agm024552469
data_agm024552469
_cell_length_a     9.29932
_cell_length_b     9.29932
_cell_length_c     9.29932
_cell_angle_alpha  34.02589
_cell_angle_beta   34.02589
_cell_angle_gamma  34.02589
_cell_volume       224.45994
_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 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.14603 0.14603 0.14603 1.00000
  Th3 Th 0.85397 0.85397 0.85397 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.07408 0.58060 0.58060 1.00000
  Zn3 Zn 0.58060 0.58060 0.07408 1.00000
  Zn4 Zn 0.58060 0.07408 0.58060 1.00000
  Zn5 Zn 0.92592 0.41940 0.41940 1.00000
  Zn6 Zn 0.41940 0.92592 0.41940 1.00000
  Zn7 Zn 0.41940 0.41940 0.92592 1.00000
  Cu1 Cu 0.33482 0.33482 0.33482 1.00000
  Cu2 Cu 0.66518 0.66518 0.66518 1.00000
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