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TaNbS

Alexandria ALEX

Alex-ID: agm003601705 · 空间群: C2/m (#12)

基础信息

化学式
TaNbS
Alex-ID
agm003601705
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
99.33
ų
晶胞参数 a
3.0201
Å
晶胞参数 b
7.0282
Å
晶胞参数 c
6.2851
Å
α 角
122.36
°
β 角
76.10
°
γ 角
77.59
°

组成

元素组成(原子分数)
组成信息
化学式
TaNbS
Ta
2.00 · 33.3%
Nb
2.00 · 33.3%
S
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.2417
eV/atom
形成能
-0.6386
eV/atom
校正后总能量
-55.9314
eV
原始总能量
-54.6045
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0143
eV
费米能级态密度
3.1695
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_6851_spg1

分解产物

Nb14S5 Ta3S2 Ta

计算时间

2022-03-10 05:04:56.005045

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: agm003601705).

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 agm003601705
data_agm003601705
_cell_length_a     3.02006
_cell_length_b     7.02817
_cell_length_c     6.28511
_cell_angle_alpha  122.36069
_cell_angle_beta   76.09839
_cell_angle_gamma  77.59303
_cell_volume       99.32768
_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 0.00587 0.78769 0.20058 1.00000
  Ta2 Ta 0.99413 0.21231 0.79942 1.00000
  Nb1 Nb 0.74310 0.79002 0.72378 1.00000
  Nb2 Nb 0.25690 0.20998 0.27622 1.00000
  S1 S 0.56100 0.56601 0.31199 1.00000
  S2 S 0.43900 0.43399 0.68801 1.00000
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