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Ba6As2SeBr3

Alexandria ALEX

Alex-ID: agm034377769 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ba6As2SeBr3
Alex-ID
agm034377769
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
465.36
ų
晶胞参数 a
10.7274
Å
晶胞参数 b
10.7274
Å
晶胞参数 c
9.6097
Å
α 角
76.40
°
β 角
103.60
°
γ 角
154.30
°

组成

元素组成（原子分数）
组成信息
化学式
Ba6As2SeBr3
Ba
6.00 · 50.0%
As
2.00 · 16.7%
Se
1.00 · 8.3%
Br
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0051
eV/atom
形成能
-1.6919
eV/atom
校正后总能量
-49.6477
eV
原始总能量
-49.6477
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
4.2556
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Ba6As2SeBr3

计算时间

2025-01-02 04:04:55

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: agm034377769).

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 agm034377769
data_agm034377769
_cell_length_a     10.72741
_cell_length_b     10.72741
_cell_length_c     9.60971
_cell_angle_alpha  76.40222
_cell_angle_beta   103.59778
_cell_angle_gamma  154.30342
_cell_volume       465.35625
_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 0.33709 0.66291 0.39810 1.00000
  Ba2 Ba 0.67367 0.32633 0.06643 1.00000
  Ba3 Ba 0.66291 0.33709 0.60190 1.00000
  Ba4 Ba 0.00768 0.99232 0.73964 1.00000
  Ba5 Ba 0.99232 0.00768 0.26036 1.00000
  Ba6 Ba 0.32633 0.67367 0.93357 1.00000
  As1 As 0.83507 0.16493 0.17013 1.00000
  As2 As 0.16493 0.83507 0.82987 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.83468 0.16532 0.66604 1.00000
  Br3 Br 0.16532 0.83468 0.33396 1.00000
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