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BaSbAs

Alexandria ALEX

Alex-ID: agm070501142 · 空间群: Cmmm (#65)

基础信息

化学式
BaSbAs
Alex-ID
agm070501142
元素数
3
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
198.38
ų
晶胞参数 a
4.4282
Å
晶胞参数 b
4.4860
Å
晶胞参数 c
10.2290
Å
α 角
90.01
°
β 角
102.51
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
BaSbAs
Ba
2.00 · 33.3%
Sb
2.00 · 33.3%
As
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0183
eV/atom
形成能
-0.7603
eV/atom
校正后总能量
-25.9514
eV
原始总能量
-25.9514
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0842
eV
费米能级态密度
2.4633
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_56_spg63

分解产物

BaSbAs

计算时间

2025-04-16 12:37:45

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: agm070501142).

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 agm070501142
data_agm070501142
_cell_length_a     4.42821
_cell_length_b     4.48596
_cell_length_c     10.22904
_cell_angle_alpha  90.01043
_cell_angle_beta   102.50570
_cell_angle_gamma  89.98476
_cell_volume       198.37654
_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 0.35139 0.50018 0.70282 1.00000
  Ba2 Ba 0.64861 0.49982 0.29718 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  As1 As 0.21875 0.99990 0.43747 1.00000
  As2 As 0.78125 0.00010 0.56253 1.00000
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