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Th3(Ni2Au)2

Alexandria ALEX

Alex-ID: agm005647773 · 空间群: C2/m (#12)

基础信息

化学式
Th3(Ni2Au)2
Alex-ID
agm005647773
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
180.11
ų
晶胞参数 a
3.9919
Å
晶胞参数 b
6.0700
Å
晶胞参数 c
8.7465
Å
α 角
114.33
°
β 角
90.00
°
γ 角
109.20
°

组成

元素组成(原子分数)
组成信息
化学式
Th3(Ni2Au)2
Th
3.00 · 33.3%
Ni
4.00 · 44.4%
Au
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0660
eV/atom
形成能
-0.5073
eV/atom
校正后总能量
-56.5233
eV
原始总能量
-56.5233
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
7.0050
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_512_spg12

分解产物

ThNi2Au Th2Ni2Au

计算时间

2023-06-27 18:14:59.021135

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: agm005647773).

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 agm005647773
data_agm005647773
_cell_length_a     3.99189
_cell_length_b     6.07001
_cell_length_c     8.74654
_cell_angle_alpha  114.32600
_cell_angle_beta   90.00000
_cell_angle_gamma  109.19723
_cell_volume       180.10735
_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 0.63932 0.27864 0.69561 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.36068 0.72136 0.30439 1.00000
  Ni1 Ni 0.71467 0.42934 0.05309 1.00000
  Ni2 Ni 0.28533 0.57066 0.94691 1.00000
  Ni3 Ni 0.93309 0.86617 0.57487 1.00000
  Ni4 Ni 0.06691 0.13383 0.42513 1.00000
  Au1 Au 0.65175 0.30350 0.31137 1.00000
  Au2 Au 0.34825 0.69650 0.68863 1.00000
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