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Nb5CS5

Alexandria ALEX

Alex-ID: agm003673364 · 空间群: C2/m (#12)

基础信息

化学式
Nb5CS5
Alex-ID
agm003673364
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
194.86
ų
晶胞参数 a
4.8057
Å
晶胞参数 b
6.1839
Å
晶胞参数 c
7.4769
Å
α 角
106.43
°
β 角
90.00
°
γ 角
112.87
°

组成

元素组成(原子分数)
组成信息
化学式
Nb5CS5
Nb
5.00 · 45.5%
C
1.00 · 9.1%
S
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.2538
eV/atom
形成能
-1.0501
eV/atom
校正后总能量
-91.7613
eV
原始总能量
-88.4440
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
5.8634
总磁矩
0.6619
μB

其他信息

原型 ID

AB5C5_0_spg12

分解产物

Nb3S4 Nb6C5 Nb2C

计算时间

2022-04-09 10:35:15.003983

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: agm003673364).

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 agm003673364
data_agm003673364
_cell_length_a     4.80575
_cell_length_b     6.18391
_cell_length_c     7.47694
_cell_angle_alpha  106.42592
_cell_angle_beta   90.00000
_cell_angle_gamma  112.86547
_cell_volume       194.86158
_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 0.87528 0.75056 0.16919 1.00000
  Nb2 Nb 0.87992 0.75984 0.72326 1.00000
  Nb3 Nb 0.50000 0.00000 0.00000 1.00000
  Nb4 Nb 0.12008 0.24016 0.27674 1.00000
  Nb5 Nb 0.12472 0.24944 0.83081 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  S1 S 0.68156 0.36313 0.31803 1.00000
  S2 S 0.68275 0.36551 0.85385 1.00000
  S3 S 0.00000 0.00000 0.50000 1.00000
  S4 S 0.31725 0.63449 0.14615 1.00000
  S5 S 0.31844 0.63687 0.68197 1.00000
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