导航

HEAS Data Platform · 材料科学计算数据库

NbTeS

Alexandria ALEX

Alex-ID: agm003597751 · 空间群: Pnma (#62)

基础信息

化学式
NbTeS
Alex-ID
agm003597751
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
319.88
ų
晶胞参数 a
3.5540
Å
晶胞参数 b
6.3479
Å
晶胞参数 c
14.1786
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NbTeS
Nb
4.00 · 33.3%
Te
4.00 · 33.3%
S
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1903
eV/atom
形成能
-0.8273
eV/atom
校正后总能量
-79.2835
eV
原始总能量
-76.6297
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0150
eV
费米能级态密度
10.3653
总磁矩
0.5496
μB

其他信息

原型 ID

ABC_1658_spg62

分解产物

NbTe2 Nb3S5 NbTe4

计算时间

2022-03-10 05:51:54.445396

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: agm003597751).

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 agm003597751
data_agm003597751
_cell_length_a     3.55403
_cell_length_b     6.34789
_cell_length_c     14.17864
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.87864
_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 0.75000 0.92293 0.21654 1.00000
  Nb2 Nb 0.25000 0.42293 0.28346 1.00000
  Nb3 Nb 0.25000 0.07707 0.78346 1.00000
  Nb4 Nb 0.75000 0.57707 0.71654 1.00000
  Te1 Te 0.75000 0.32902 0.88872 1.00000
  Te2 Te 0.25000 0.82902 0.61128 1.00000
  Te3 Te 0.25000 0.67098 0.11128 1.00000
  Te4 Te 0.75000 0.17098 0.38872 1.00000
  S1 S 0.75000 0.66004 0.34421 1.00000
  S2 S 0.25000 0.16004 0.15579 1.00000
  S3 S 0.25000 0.33996 0.65579 1.00000
  S4 S 0.75000 0.83996 0.84421 1.00000
获取直接链接