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BaAs

Alexandria ALEX

Alex-ID: agm003188554 · 空间群: Immm (#71)

基础信息

化学式
BaAs
Alex-ID
agm003188554
元素数
2
位点数
4
空间群
Immm (#71)
晶系
orthorhombic
体积
155.97
ų
晶胞参数 a
6.1765
Å
晶胞参数 b
6.1780
Å
晶胞参数 c
4.9232
Å
α 角
113.43
°
β 角
113.40
°
γ 角
72.64
°

组成

元素组成(原子分数)
组成信息
化学式
BaAs
As
2.00 · 50.0%
Ba
2.00 · 50.0%

能量与稳定性

凸包上方能量
0.0398
eV/atom
形成能
-1.0234
eV/atom
校正后总能量
-17.2380
eV
原始总能量
-17.2380
eV

电子结构

间接带隙
0.1878
eV
直接带隙
0.6074
eV
费米能级态密度
0.0516
总磁矩
0.0000
μB

其他信息

原型 ID

AB_191_spg71

分解产物

BaAs

计算时间

2021-11-27 02:57:20

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: agm003188554).

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 agm003188554
data_agm003188554
_cell_length_a     6.17653
_cell_length_b     6.17801
_cell_length_c     4.92316
_cell_angle_alpha  113.43350
_cell_angle_beta   113.40076
_cell_angle_gamma  72.64132
_cell_volume       155.97471
_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
  As1 As 0.03468 0.17108 0.70892 1.00000
  As2 As 0.37776 0.82796 0.70854 1.00000
  Ba1 Ba 0.43399 0.22730 0.43596 1.00000
  Ba2 Ba 0.97846 0.77175 0.98149 1.00000
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