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Ba2Sb

Alexandria ALEX

Alex-ID: agm005437653 · 空间群: I4_1/amd (#141)

基础信息

化学式
Ba2Sb
Alex-ID
agm005437653
元素数
2
位点数
6
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
311.16
ų
晶胞参数 a
16.6340
Å
晶胞参数 b
16.6340
Å
晶胞参数 c
16.6340
Å
α 角
164.93
°
β 角
164.93
°
γ 角
21.38
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2Sb
Ba
4.00 · 66.7%
Sb
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1884
eV/atom
形成能
-0.6989
eV/atom
校正后总能量
-20.1294
eV
原始总能量
-20.1294
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0129
eV
费米能级态密度
3.8578
总磁矩
1.1919
μB

其他信息

原型 ID

AB2_3155_spg141

分解产物

Ba5Sb3 Ba

计算时间

2023-03-21 19:50:31.811069

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: agm005437653).

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 agm005437653
data_agm005437653
_cell_length_a     16.63401
_cell_length_b     16.63401
_cell_length_c     16.63401
_cell_angle_alpha  164.92789
_cell_angle_beta   164.92789
_cell_angle_gamma  21.37756
_cell_volume       311.16169
_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 0.55547 0.55547 0.00000 1.00000
  Ba2 Ba 0.19453 0.69453 0.50000 1.00000
  Ba3 Ba 0.44453 0.44453 0.00000 1.00000
  Ba4 Ba 0.30547 0.80547 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
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