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NbSeBr

Alexandria ALEX

Alex-ID: agm005607396 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
NbSeBr
Alex-ID
agm005607396
元素数
3
位点数
6
空间群
P2_1/m (#11)
晶系
monoclinic
体积
151.81
ų
晶胞参数 a
3.4758
Å
晶胞参数 b
6.3282
Å
晶胞参数 c
6.9017
Å
α 角
90.02
°
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
NbSeBr
Nb
2.00 · 33.3%
Se
2.00 · 33.3%
Br
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0177
eV/atom
形成能
-0.8982
eV/atom
校正后总能量
-35.8559
eV
原始总能量
-35.8559
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0190
eV
费米能级态密度
3.3697
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_231_spg11

分解产物

Nb7Se12 Nb3SeBr7 Nb3Se4

计算时间

2023-06-18 10:27:21.817606

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: agm005607396).

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 agm005607396
data_agm005607396
_cell_length_a     3.47579
_cell_length_b     6.32817
_cell_length_c     6.90173
_cell_angle_alpha  90.02439
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.80634
_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 0.81388 0.49036 1.00000
  Nb2 Nb 0.25000 0.18612 0.50964 1.00000
  Se1 Se 0.75000 0.08254 0.77031 1.00000
  Se2 Se 0.25000 0.91746 0.22969 1.00000
  Br1 Br 0.75000 0.42009 0.28788 1.00000
  Br2 Br 0.25000 0.57991 0.71212 1.00000
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