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AlAg2I5

Alexandria ALEX

Alex-ID: agm005867567 · 空间群: I4 (#79)

基础信息

化学式
AlAg2I5
Alex-ID
agm005867567
元素数
3
位点数
8
空间群
I4 (#79)
晶系
tetragonal
体积
448.85
ų
晶胞参数 a
8.6685
Å
晶胞参数 b
8.6670
Å
晶胞参数 c
8.6699
Å
α 角
87.22
°
β 角
121.63
°
γ 角
121.60
°

组成

元素组成(原子分数)
组成信息
化学式
AlAg2I5
Al
1.00 · 12.5%
Ag
2.00 · 25.0%
I
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.1283
eV/atom
形成能
-0.3491
eV/atom
校正后总能量
-19.9913
eV
原始总能量
-19.9913
eV

电子结构

间接带隙
1.9076
eV
直接带隙
1.9145
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_435_spg79

分解产物

AlAgI4 AgI

计算时间

2023-09-06 10:27:02

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: agm005867567).

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 agm005867567
data_agm005867567
_cell_length_a     8.66849
_cell_length_b     8.66700
_cell_length_c     8.66992
_cell_angle_alpha  87.21832
_cell_angle_beta   121.62590
_cell_angle_gamma  121.59603
_cell_volume       448.85294
_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
  Al1 Al 0.00002 0.98249 0.98256 1.00000
  Ag1 Ag 0.49991 0.93057 0.43056 1.00000
  Ag2 Ag 0.49996 0.43078 0.93065 1.00000
  I1 I 0.05366 0.72841 0.17183 1.00000
  I2 I 0.44376 0.17257 0.11879 1.00000
  I3 I 0.55617 0.67542 0.72892 1.00000
  I4 I 0.94625 0.11915 0.67535 1.00000
  I5 I 0.00028 0.18361 0.18432 1.00000
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