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Th2Cu3Ni2

Alexandria ALEX

Alex-ID: agm009512751 · 空间群: C2/m (#12)

基础信息

化学式
Th2Cu3Ni2
Alex-ID
agm009512751
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
122.36
ų
晶胞参数 a
5.1842
Å
晶胞参数 b
5.1842
Å
晶胞参数 c
6.8408
Å
α 角
69.43
°
β 角
69.43
°
γ 角
46.06
°

组成

元素组成(原子分数)
组成信息
化学式
Th2Cu3Ni2
Th
2.00 · 28.6%
Cu
3.00 · 42.9%
Ni
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0222
eV/atom
形成能
-0.2546
eV/atom
校正后总能量
-40.6746
eV
原始总能量
-40.6746
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
6.0212
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_1693_spg12

分解产物

Th14Cu51 ThCuNi ThCu3Ni2

计算时间

2024-04-07 16:42:05

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: agm009512751).

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 agm009512751
data_agm009512751
_cell_length_a     5.18424
_cell_length_b     5.18424
_cell_length_c     6.84080
_cell_angle_alpha  69.43374
_cell_angle_beta   69.43374
_cell_angle_gamma  46.05865
_cell_volume       122.36122
_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 0.13401 0.13401 0.73371 1.00000
  Th2 Th 0.86599 0.86599 0.26629 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.36526 0.36526 0.93189 1.00000
  Cu3 Cu 0.63474 0.63474 0.06811 1.00000
  Ni1 Ni 0.14582 0.14582 0.30169 1.00000
  Ni2 Ni 0.85418 0.85418 0.69831 1.00000
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