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Ba4SbSeBr2

Alexandria ALEX

Alex-ID: agm047443552 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Ba4SbSeBr2
Alex-ID
agm047443552
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
642.64
ų
晶胞参数 a
9.6849
Å
晶胞参数 b
9.6849
Å
晶胞参数 c
9.6849
Å
α 角
120.77
°
β 角
119.14
°
γ 角
90.08
°

组成

元素组成（原子分数）
组成信息
化学式
Ba4SbSeBr2
Ba
8.00 · 50.0%
Sb
2.00 · 12.5%
Se
2.00 · 12.5%
Br
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0104
eV/atom
形成能
-1.6803
eV/atom
校正后总能量
-64.1847
eV
原始总能量
-64.1847
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
6.5576
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

Ba2SbBr Ba6Se5Br BaBr2 Ba

计算时间

2025-04-01 19:35:40

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: agm047443552).

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 agm047443552
data_agm047443552
_cell_length_a     9.68495
_cell_length_b     9.68495
_cell_length_c     9.68495
_cell_angle_alpha  120.76522
_cell_angle_beta   119.14352
_cell_angle_gamma  90.08477
_cell_volume       642.63866
_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 0.25738 0.24951 0.49214 1.00000
  Ba2 Ba 0.25738 0.76524 0.00786 1.00000
  Ba3 Ba 0.74262 0.23476 0.99214 1.00000
  Ba4 Ba 0.74262 0.75049 0.50786 1.00000
  Ba5 Ba 0.26200 0.24532 0.01668 1.00000
  Ba6 Ba 0.72864 0.24532 0.48332 1.00000
  Ba7 Ba 0.27136 0.75468 0.51668 1.00000
  Ba8 Ba 0.73800 0.75468 0.98332 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.00000 0.50000 0.50000 1.00000
  Br3 Br 0.00000 0.50000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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