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CrAgCl6

Alexandria ALEX

Alex-ID: agm071246487 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
CrAgCl6
Alex-ID
agm071246487
元素数
3
位点数
32
空间群
P4_332 (#212)
晶系
cubic
体积
1,086.09
ų
晶胞参数 a
10.2791
Å
晶胞参数 b
10.2791
Å
晶胞参数 c
10.2791
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CrAgCl6
Cr
4.00 · 12.5%
Ag
4.00 · 12.5%
Cl
24.00 · 75.0%

能量与稳定性

凸包上方能量
0.0327
eV/atom
形成能
-1.0939
eV/atom
校正后总能量
-114.9944
eV
原始总能量
-114.9944
eV

电子结构

间接带隙
0.3589
eV
直接带隙
0.3589
eV
费米能级态密度
9.5630
总磁矩
3.5169
μB

其他信息

原型 ID

ABC6_1361_spg212

分解产物

CrCl4 AgCl2

计算时间

2024-08-06 00:38:58.837220

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: agm071246487).

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 agm071246487
data_agm071246487
_cell_length_a     10.27909
_cell_length_b     10.27909
_cell_length_c     10.27909
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1086.08623
_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 0.12500 0.12500 0.12500 1.00000
  Cr2 Cr 0.37500 0.87500 0.62500 1.00000
  Cr3 Cr 0.87500 0.62500 0.37500 1.00000
  Cr4 Cr 0.62500 0.37500 0.87500 1.00000
  Ag1 Ag 0.62500 0.62500 0.62500 1.00000
  Ag2 Ag 0.87500 0.37500 0.12500 1.00000
  Ag3 Ag 0.37500 0.12500 0.87500 1.00000
  Ag4 Ag 0.12500 0.87500 0.37500 1.00000
  Cl1 Cl 0.85040 0.37344 0.87597 1.00000
  Cl2 Cl 0.64960 0.62656 0.37597 1.00000
  Cl3 Cl 0.14960 0.87344 0.62403 1.00000
  Cl4 Cl 0.35040 0.12656 0.12403 1.00000
  Cl5 Cl 0.87597 0.85040 0.37344 1.00000
  Cl6 Cl 0.37597 0.64960 0.62656 1.00000
  Cl7 Cl 0.62403 0.14960 0.87344 1.00000
  Cl8 Cl 0.12403 0.35040 0.12656 1.00000
  Cl9 Cl 0.37344 0.87597 0.85040 1.00000
  Cl10 Cl 0.62656 0.37597 0.64960 1.00000
  Cl11 Cl 0.87344 0.62403 0.14960 1.00000
  Cl12 Cl 0.12656 0.12403 0.35040 1.00000
  Cl13 Cl 0.62344 0.60040 0.87403 1.00000
  Cl14 Cl 0.87656 0.39960 0.37403 1.00000
  Cl15 Cl 0.12344 0.89960 0.12597 1.00000
  Cl16 Cl 0.37656 0.10040 0.62597 1.00000
  Cl17 Cl 0.10040 0.62597 0.37656 1.00000
  Cl18 Cl 0.89960 0.12597 0.12344 1.00000
  Cl19 Cl 0.39960 0.37403 0.87656 1.00000
  Cl20 Cl 0.60040 0.87403 0.62344 1.00000
  Cl21 Cl 0.12597 0.12344 0.89960 1.00000
  Cl22 Cl 0.62597 0.37656 0.10040 1.00000
  Cl23 Cl 0.87403 0.62344 0.60040 1.00000
  Cl24 Cl 0.37403 0.87656 0.39960 1.00000
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