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TaNiSe6

Alexandria ALEX

Alex-ID: agm003765699 · 空间群: P-1 (#2)

基础信息

化学式
TaNiSe6
Alex-ID
agm003765699
元素数
3
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
177.74
ų
晶胞参数 a
6.1668
Å
晶胞参数 b
6.2929
Å
晶胞参数 c
7.0396
Å
α 角
56.53
°
β 角
55.09
°
γ 角
58.21
°

组成

元素组成(原子分数)
组成信息
化学式
TaNiSe6
Ta
1.00 · 12.5%
Ni
1.00 · 12.5%
Se
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.2235
eV/atom
形成能
-0.2071
eV/atom
校正后总能量
-40.2366
eV
原始总能量
-40.2366
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
4.6952
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_266_spg2

分解产物

Ta2Ni3Se8 TaSe3 Se

计算时间

2022-04-20 05:15:43.751535

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: agm003765699).

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 agm003765699
data_agm003765699
_cell_length_a     6.16683
_cell_length_b     6.29290
_cell_length_c     7.03965
_cell_angle_alpha  56.52513
_cell_angle_beta   55.08842
_cell_angle_gamma  58.20584
_cell_volume       177.73516
_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
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.02647 0.45617 0.76586 1.00000
  Se2 Se 0.69754 0.08287 0.82045 1.00000
  Se3 Se 0.58042 0.18629 0.31392 1.00000
  Se4 Se 0.30246 0.91713 0.17955 1.00000
  Se5 Se 0.97353 0.54383 0.23414 1.00000
  Se6 Se 0.41958 0.81371 0.68608 1.00000
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