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TlNi2

Alexandria ALEX

Alex-ID: agm005444576 · 空间群: Immm (#71)

基础信息

化学式
TlNi2
Alex-ID
agm005444576
元素数
2
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
92.91
ų
晶胞参数 a
5.9860
Å
晶胞参数 b
5.9860
Å
晶胞参数 c
5.3223
Å
α 角
63.75
°
β 角
63.75
°
γ 角
33.31
°

组成

元素组成(原子分数)
组成信息
化学式
TlNi2
Tl
2.00 · 33.3%
Ni
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.2659
eV/atom
形成能
0.2659
eV/atom
校正后总能量
-26.2724
eV
原始总能量
-26.2724
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
6.0382
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_70_spg71

分解产物

Ni Tl

计算时间

2023-03-21 16:02:51.025424

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: agm005444576).

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 agm005444576
data_agm005444576
_cell_length_a     5.98596
_cell_length_b     5.98596
_cell_length_c     5.32233
_cell_angle_alpha  63.74612
_cell_angle_beta   63.74612
_cell_angle_gamma  33.31339
_cell_volume       92.90738
_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
  Tl1 Tl 0.67187 0.67187 0.32890 1.00000
  Tl2 Tl 0.32813 0.32813 0.67110 1.00000
  Ni1 Ni 0.37987 0.37987 0.11893 1.00000
  Ni2 Ni 0.00048 0.00048 0.76048 1.00000
  Ni3 Ni 0.99952 0.99952 0.23952 1.00000
  Ni4 Ni 0.62013 0.62013 0.88107 1.00000
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