Tl2NiBi3

Alexandria ALEX

Alex-ID: agm034191514 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Tl2NiBi3

Alex-ID

agm034191514

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

710.28

Å³

晶胞参数 a

13.4779

晶胞参数 b

12.8761

晶胞参数 c

7.8410

α 角

76.94

β 角

68.54

γ 角

34.52

组成

元素组成（原子分数）

组成信息

化学式

Tl2NiBi3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.1064

eV/atom

形成能

0.0628

eV/atom

校正后总能量

-87.1299

原始总能量

-87.1299

电子结构

间接带隙

0.0000

直接带隙

0.0489

费米能级态密度

12.7680

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

NiBi2 Tl2Bi

计算时间

2025-04-14 06:07:36

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: agm034191514).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm034191514
data_agm034191514
_cell_length_a     13.47794
_cell_length_b     12.87606
_cell_length_c     7.84103
_cell_angle_alpha  76.94262
_cell_angle_beta   68.53515
_cell_angle_gamma  34.52223
_cell_volume       710.28371
_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 0.99054 0.99054 0.50946 1.00000
  Tl2 Tl 0.43000 0.43000 0.57000 1.00000
  Tl3 Tl 0.82000 0.82000 0.68000 1.00000
  Tl4 Tl 0.25946 0.25946 0.74054 1.00000
  Tl5 Tl 0.74054 0.74054 0.25946 1.00000
  Tl6 Tl 0.68000 0.68000 0.82000 1.00000
  Tl7 Tl 0.57000 0.57000 0.43000 1.00000
  Tl8 Tl 0.50946 0.50946 0.99054 1.00000
  Ni1 Ni 0.91097 0.91097 0.08903 1.00000
  Ni2 Ni 0.33903 0.33903 0.16097 1.00000
  Ni3 Ni 0.16097 0.16097 0.33903 1.00000
  Ni4 Ni 0.08903 0.08903 0.91097 1.00000
  Bi1 Bi 0.66174 0.14781 0.90436 1.00000
  Bi2 Bi 0.14781 0.66174 0.28608 1.00000
  Bi3 Bi 0.58826 0.10219 0.34564 1.00000
  Bi4 Bi 0.10219 0.58826 0.96392 1.00000
  Bi5 Bi 0.42254 0.07746 0.07746 1.00000
  Bi6 Bi 0.07746 0.42254 0.42254 1.00000
  Bi7 Bi 0.96392 0.34564 0.10219 1.00000
  Bi8 Bi 0.34564 0.96392 0.58826 1.00000
  Bi9 Bi 0.28608 0.90436 0.14781 1.00000
  Bi10 Bi 0.90436 0.28608 0.66174 1.00000
  Bi11 Bi 0.82746 0.17254 0.17254 1.00000
  Bi12 Bi 0.17254 0.82746 0.82746 1.00000

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