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Nb6InTe8

Alexandria ALEX

Alex-ID: agm005259674 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Nb6InTe8
Alex-ID
agm005259674
元素数
3
位点数
15
空间群
P-6 (#174)
晶系
hexagonal
体积
370.75
ų
晶胞参数 a
10.8168
Å
晶胞参数 b
10.8168
Å
晶胞参数 c
3.6589
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nb6InTe8
Nb
6.00 · 40.0%
In
1.00 · 6.7%
Te
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0244
eV/atom
形成能
-0.4182
eV/atom
校正后总能量
-94.5950
eV
原始总能量
-94.5949
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
7.8564
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_9_spg147

分解产物

Nb3Te4 In

计算时间

2023-05-06 22:34:41.711124

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: agm005259674).

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 agm005259674
data_agm005259674
_cell_length_a     10.81685
_cell_length_b     10.81685
_cell_length_c     3.65888
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       370.74896
_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 0.81996 0.05237 0.00000 1.00000
  Nb2 Nb 0.23241 0.18004 0.00000 1.00000
  Nb3 Nb 0.94763 0.76759 0.00000 1.00000
  Nb4 Nb 0.84344 0.27763 0.50000 1.00000
  Nb5 Nb 0.43418 0.15656 0.50000 1.00000
  Nb6 Nb 0.72237 0.56582 0.50000 1.00000
  In1 In 0.33333 0.66667 0.00000 1.00000
  Te1 Te 0.66667 0.33333 0.00000 1.00000
  Te2 Te 0.00000 0.00000 0.50000 1.00000
  Te3 Te 0.67170 0.73164 0.00000 1.00000
  Te4 Te 0.05995 0.32830 0.00000 1.00000
  Te5 Te 0.26836 0.94005 0.00000 1.00000
  Te6 Te 0.99867 0.60126 0.50000 1.00000
  Te7 Te 0.60260 0.00133 0.50000 1.00000
  Te8 Te 0.39874 0.39740 0.50000 1.00000
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