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Ag2Br3Cl

Alexandria ALEX

Alex-ID: agm005688073 · 空间群: P-1 (#2)

基础信息

化学式
Ag2Br3Cl
Alex-ID
agm005688073
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
377.03
ų
晶胞参数 a
4.3491
Å
晶胞参数 b
9.4653
Å
晶胞参数 c
11.9669
Å
α 角
78.17
°
β 角
55.15
°
γ 角
68.85
°

组成

元素组成(原子分数)
组成信息
化学式
Ag2Br3Cl
Ag
4.00 · 33.3%
Br
6.00 · 50.0%
Cl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0339
eV/atom
形成能
-0.3294
eV/atom
校正后总能量
-27.9022
eV
原始总能量
-27.9022
eV

电子结构

间接带隙
0.4560
eV
直接带隙
0.4903
eV
费米能级态密度
-0.3403
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2296_spg2

分解产物

Ag2Br2Cl Br

计算时间

2023-08-17 09:33:40.831913

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: agm005688073).

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 agm005688073
data_agm005688073
_cell_length_a     4.34910
_cell_length_b     9.46534
_cell_length_c     11.96692
_cell_angle_alpha  78.16697
_cell_angle_beta   55.15043
_cell_angle_gamma  68.84503
_cell_volume       377.03141
_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
  Ag1 Ag 0.98353 0.40851 0.84555 1.00000
  Ag2 Ag 0.01647 0.59149 0.15445 1.00000
  Ag3 Ag 0.67074 0.27312 0.47236 1.00000
  Ag4 Ag 0.32926 0.72688 0.52764 1.00000
  Br1 Br 0.28612 0.14519 0.73336 1.00000
  Br2 Br 0.71388 0.85481 0.26664 1.00000
  Br3 Br 0.61590 0.67725 0.97325 1.00000
  Br4 Br 0.38410 0.32275 0.02675 1.00000
  Br5 Br 0.53819 0.86168 0.64522 1.00000
  Br6 Br 0.46181 0.13832 0.35478 1.00000
  Cl1 Cl 0.53932 0.47943 0.64650 1.00000
  Cl2 Cl 0.46068 0.52057 0.35350 1.00000
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