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Ag4I8Br

Alexandria ALEX

Alex-ID: agm097743263 · 空间群: P1 (#1)

基础信息

化学式
Ag4I8Br
Alex-ID
agm097743263
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
558.18
ų
晶胞参数 a
4.3120
Å
晶胞参数 b
10.7783
Å
晶胞参数 c
13.6738
Å
α 角
62.01
°
β 角
95.78
°
γ 角
91.60
°

组成

元素组成(原子分数)
组成信息
化学式
Ag4I8Br
Ag
4.00 · 30.8%
I
8.00 · 61.5%
Br
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0412
eV/atom
形成能
-0.1302
eV/atom
校正后总能量
-27.1709
eV
原始总能量
-27.1709
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
9.9254
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1176_spg1

分解产物

AgI I AgBr

计算时间

2025-06-02 13:37:48

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: agm097743263).

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 agm097743263
data_agm097743263
_cell_length_a     4.31197
_cell_length_b     10.77829
_cell_length_c     13.67383
_cell_angle_alpha  62.00982
_cell_angle_beta   95.77774
_cell_angle_gamma  91.59681
_cell_volume       558.17724
_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 0.27829 0.74226 0.11717 1.00000
  Ag2 Ag 0.72031 0.40921 0.03515 1.00000
  Ag3 Ag 0.88424 0.70649 0.36826 1.00000
  Ag4 Ag 0.30250 0.25629 0.35319 1.00000
  I1 I 0.76707 0.19000 0.25565 1.00000
  I2 I 0.22033 0.60615 0.98525 1.00000
  I3 I 0.54038 0.53579 0.68486 1.00000
  I4 I 0.30373 0.17318 0.58712 1.00000
  I5 I 0.42792 0.79727 0.46434 1.00000
  I6 I 0.35157 0.51723 0.35756 1.00000
  I7 I 0.65267 0.28577 0.89216 1.00000
  I8 I 0.25671 0.90217 0.76388 1.00000
  Br1 Br 0.79428 0.87818 0.13542 1.00000
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