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Tl2CuAgCl5

Alexandria ALEX

Alex-ID: agm005158152 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Tl2CuAgCl5
Alex-ID
agm005158152
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
505.09
ų
晶胞参数 a
3.9611
Å
晶胞参数 b
10.1715
Å
晶胞参数 c
12.7808
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.23
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2CuAgCl5
Tl
4.00 · 22.2%
Cu
2.00 · 11.1%
Ag
2.00 · 11.1%
Cl
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0270
eV/atom
形成能
-1.0247
eV/atom
校正后总能量
-54.4713
eV
原始总能量
-54.4713
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0101
eV
费米能级态密度
16.8961
总磁矩
1.7144
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

TlCuAgCl4 Tl5(AgCl4)3 Tl2AgCl3 Tl(CuCl2)2

计算时间

2023-01-21 13:23:25.856871

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: agm005158152).

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 agm005158152
data_agm005158152
_cell_length_a     3.96112
_cell_length_b     10.17146
_cell_length_c     12.78078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.22821
_cell_volume       505.08607
_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
  Tl1 Tl 0.88024 0.76047 0.80605 1.00000
  Tl2 Tl 0.11953 0.23906 0.67381 1.00000
  Tl3 Tl 0.11976 0.23953 0.30605 1.00000
  Tl4 Tl 0.88047 0.76094 0.17381 1.00000
  Cu1 Cu 0.56042 0.12084 0.94390 1.00000
  Cu2 Cu 0.43958 0.87916 0.44390 1.00000
  Ag1 Ag 0.78458 0.56917 0.52789 1.00000
  Ag2 Ag 0.21542 0.43083 0.02789 1.00000
  Cl1 Cl 0.34989 0.69978 0.99235 1.00000
  Cl2 Cl 0.67303 0.34606 0.90092 1.00000
  Cl3 Cl 0.50616 0.01233 0.78667 1.00000
  Cl4 Cl 0.28465 0.56930 0.66520 1.00000
  Cl5 Cl 0.96523 0.93047 0.52719 1.00000
  Cl6 Cl 0.65011 0.30022 0.49235 1.00000
  Cl7 Cl 0.32697 0.65394 0.40092 1.00000
  Cl8 Cl 0.49384 0.98767 0.28667 1.00000
  Cl9 Cl 0.71535 0.43070 0.16520 1.00000
  Cl10 Cl 0.03477 0.06953 0.02719 1.00000
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