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NbSeI2

Alexandria ALEX

Alex-ID: agm005751628 · 空间群: Cmmm (#65)

基础信息

化学式
NbSeI2
Alex-ID
agm005751628
元素数
3
位点数
4
空间群
Cmmm (#65)
晶系
orthorhombic
体积
155.55
ų
晶胞参数 a
3.8503
Å
晶胞参数 b
4.9513
Å
晶胞参数 c
8.3833
Å
α 角
89.02
°
β 角
76.76
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NbSeI2
Nb
1.00 · 25.0%
Se
1.00 · 25.0%
I
2.00 · 50.0%

能量与稳定性

凸包上方能量
0.1799
eV/atom
形成能
-0.4276
eV/atom
校正后总能量
-18.3710
eV
原始总能量
-18.3710
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
1.5248
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_879_spg38

分解产物

NbSeI3 NbSe2 Nb3SeI7

计算时间

2023-07-13 11:49:27.629685

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: agm005751628).

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 agm005751628
data_agm005751628
_cell_length_a     3.85030
_cell_length_b     4.95128
_cell_length_c     8.38330
_cell_angle_alpha  89.02182
_cell_angle_beta   76.76060
_cell_angle_gamma  89.99967
_cell_volume       155.54698
_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 0.00000 0.99968 0.99999 1.00000
  Se1 Se 0.99999 0.50001 0.99999 1.00000
  I1 I 0.37014 0.99265 0.26043 1.00000
  I2 I 0.62986 0.00768 0.73956 1.00000
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