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CrAg2Cl9

Alexandria ALEX

Alex-ID: agm101313481 · 空间群: P1 (#1)

基础信息

化学式
CrAg2Cl9
Alex-ID
agm101313481
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
404.73
ų
晶胞参数 a
5.8972
Å
晶胞参数 b
7.5859
Å
晶胞参数 c
9.1906
Å
α 角
99.60
°
β 角
89.69
°
γ 角
86.86
°

组成

元素组成(原子分数)
组成信息
化学式
CrAg2Cl9
Cr
1.00 · 8.3%
Ag
2.00 · 16.7%
Cl
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0426
eV/atom
形成能
-0.9375
eV/atom
校正后总能量
-37.8599
eV
原始总能量
-37.8599
eV

电子结构

间接带隙
0.2510
eV
直接带隙
0.2785
eV
费米能级态密度
3.1681
总磁矩
1.0272
μB

其他信息

原型 ID

AB2C9_724_spg1

分解产物

AgCl3 CrCl4 AgCl2

计算时间

2025-05-22 18:20:25

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: agm101313481).

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 agm101313481
data_agm101313481
_cell_length_a     5.89719
_cell_length_b     7.58589
_cell_length_c     9.19060
_cell_angle_alpha  99.60329
_cell_angle_beta   89.69258
_cell_angle_gamma  86.86193
_cell_volume       404.73191
_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
  Cr1 Cr 0.33249 0.81852 0.06082 1.00000
  Ag1 Ag 0.80131 0.13792 0.40737 1.00000
  Ag2 Ag 0.81907 0.60153 0.39886 1.00000
  Cl1 Cl 0.12080 0.05544 0.07899 1.00000
  Cl2 Cl 0.03985 0.38373 0.53664 1.00000
  Cl3 Cl 0.13217 0.59902 0.07417 1.00000
  Cl4 Cl 0.52573 0.77617 0.86460 1.00000
  Cl5 Cl 0.66897 0.25066 0.85131 1.00000
  Cl6 Cl 0.55414 0.84894 0.24790 1.00000
  Cl7 Cl 0.62500 0.35025 0.26283 1.00000
  Cl8 Cl 0.95576 0.88544 0.51236 1.00000
  Cl9 Cl 0.42471 0.29238 0.70414 1.00000
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