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Ba2Se

Alexandria ALEX

Alex-ID: agm005449698 · 空间群: I4/mcm (#140)

基础信息

化学式
Ba2Se
Alex-ID
agm005449698
元素数
2
位点数
6
空间群
I4/mcm (#140)
晶系
tetragonal
体积
245.22
ų
晶胞参数 a
6.8302
Å
晶胞参数 b
6.8302
Å
晶胞参数 c
6.8302
Å
α 角
110.03
°
β 角
110.03
°
γ 角
108.36
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2Se
Ba
4.00 · 66.7%
Se
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1893
eV/atom
形成能
-1.1764
eV/atom
校正后总能量
-21.7303
eV
原始总能量
-21.7303
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0128
eV
费米能级态密度
4.3293
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_2420_spg140

分解产物

BaSe Ba

计算时间

2023-03-21 21:41:04.874068

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: agm005449698).

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 agm005449698
data_agm005449698
_cell_length_a     6.83021
_cell_length_b     6.83021
_cell_length_c     6.83021
_cell_angle_alpha  110.02992
_cell_angle_beta   110.02992
_cell_angle_gamma  108.35952
_cell_volume       245.22166
_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
  Ba1 Ba 0.30405 0.19595 0.50000 1.00000
  Ba2 Ba 0.69595 0.80405 0.50000 1.00000
  Ba3 Ba 0.19595 0.69595 0.89191 1.00000
  Ba4 Ba 0.80405 0.30405 0.10809 1.00000
  Se1 Se 0.75000 0.75000 0.00000 1.00000
  Se2 Se 0.25000 0.25000 0.00000 1.00000
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