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BaNb2Se

Alexandria ALEX

Alex-ID: agm002889445 · 空间群: I-42d (#122)

基础信息

化学式
BaNb2Se
Alex-ID
agm002889445
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
218.98
ų
晶胞参数 a
4.7111
Å
晶胞参数 b
4.7111
Å
晶胞参数 c
10.4134
Å
α 角
76.93
°
β 角
76.93
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaNb2Se
Nb
4.00 · 50.0%
Ba
2.00 · 25.0%
Se
2.00 · 25.0%

能量与稳定性

凸包上方能量
1.2852
eV/atom
形成能
0.2610
eV/atom
校正后总能量
-49.0181
eV
原始总能量
-49.0181
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
5.7428
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_139_spg141

分解产物

Nb BaSe

计算时间

2016-12-30 15:48:45

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: agm002889445).

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 agm002889445
data_agm002889445
_cell_length_a     4.71110
_cell_length_b     4.71110
_cell_length_c     10.41344
_cell_angle_alpha  76.92637
_cell_angle_beta   76.92637
_cell_angle_gamma  90.00000
_cell_volume       218.97593
_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 0.46035 0.12500 0.25000 1.00000
  Nb2 Nb 0.28965 0.62500 0.25000 1.00000
  Nb3 Nb 0.37500 0.53965 0.75000 1.00000
  Nb4 Nb 0.87500 0.71035 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
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