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Nb4Te2Se3

Alexandria ALEX

Alex-ID: agm005657858 · 空间群: C2/c (#15)

基础信息

化学式
Nb4Te2Se3
Alex-ID
agm005657858
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
467.09
ų
晶胞参数 a
5.4573
Å
晶胞参数 b
9.7591
Å
晶胞参数 c
9.7591
Å
α 角
112.04
°
β 角
97.87
°
γ 角
97.87
°

组成

元素组成(原子分数)
组成信息
化学式
Nb4Te2Se3
Nb
8.00 · 44.4%
Te
4.00 · 22.2%
Se
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.2460
eV/atom
形成能
-0.4537
eV/atom
校正后总能量
-122.2340
eV
原始总能量
-122.2340
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0206
eV
费米能级态密度
8.0301
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_707_spg15

分解产物

Nb3Te2 Nb3Se4 Nb3Te4

计算时间

2023-06-28 06:44:53.602281

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: agm005657858).

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 agm005657858
data_agm005657858
_cell_length_a     5.45728
_cell_length_b     9.75912
_cell_length_c     9.75912
_cell_angle_alpha  112.03621
_cell_angle_beta   97.87486
_cell_angle_gamma  97.87487
_cell_volume       467.08579
_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
  Nb1 Nb 0.56145 0.16222 0.03407 1.00000
  Nb2 Nb 0.93855 0.96593 0.83778 1.00000
  Nb3 Nb 0.43855 0.83778 0.96593 1.00000
  Nb4 Nb 0.06145 0.03407 0.16222 1.00000
  Nb5 Nb 0.92001 0.33188 0.33462 1.00000
  Nb6 Nb 0.57999 0.66538 0.66812 1.00000
  Nb7 Nb 0.07999 0.66812 0.66538 1.00000
  Nb8 Nb 0.42001 0.33462 0.33188 1.00000
  Te1 Te 0.67202 0.47969 0.16937 1.00000
  Te2 Te 0.82798 0.83063 0.52031 1.00000
  Te3 Te 0.32798 0.52031 0.83063 1.00000
  Te4 Te 0.17202 0.16937 0.47969 1.00000
  Se1 Se 0.08321 0.24310 0.05011 1.00000
  Se2 Se 0.41679 0.94989 0.75690 1.00000
  Se3 Se 0.91679 0.75690 0.94989 1.00000
  Se4 Se 0.58321 0.05011 0.24310 1.00000
  Se5 Se 0.75000 0.40738 0.59262 1.00000
  Se6 Se 0.25000 0.59262 0.40738 1.00000
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