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TlCdAg2F6

Alexandria ALEX

Alex-ID: agm004969832 · 空间群: P2_1/c (#14)

基础信息

化学式
TlCdAg2F6
Alex-ID
agm004969832
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
328.47
ų
晶胞参数 a
6.0605
Å
晶胞参数 b
6.2070
Å
晶胞参数 c
8.7318
Å
α 角
90.00
°
β 角
90.14
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TlCdAg2F6
Tl
2.00 · 10.0%
Cd
2.00 · 10.0%
Ag
4.00 · 20.0%
F
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0598
eV/atom
形成能
-1.8238
eV/atom
校正后总能量
-71.5077
eV
原始总能量
-71.5077
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
5.5324
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_406_spg14

分解产物

TlAg3F6 Tl3AgF6 Ag2F CdF2

计算时间

2022-07-22 16:53:05.865205

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: agm004969832).

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 agm004969832
data_agm004969832
_cell_length_a     6.06046
_cell_length_b     6.20700
_cell_length_c     8.73183
_cell_angle_alpha  89.99993
_cell_angle_beta   90.14137
_cell_angle_gamma  89.99998
_cell_volume       328.46681
_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 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.02040 0.93408 0.24825 1.00000
  Ag2 Ag 0.52040 0.56591 0.74825 1.00000
  Ag3 Ag 0.97960 0.06592 0.75175 1.00000
  Ag4 Ag 0.47960 0.43409 0.25175 1.00000
  F1 F 0.32190 0.69651 0.07109 1.00000
  F2 F 0.82190 0.80349 0.57108 1.00000
  F3 F 0.67810 0.30349 0.92891 1.00000
  F4 F 0.17810 0.19651 0.42892 1.00000
  F5 F 0.30395 0.68524 0.42715 1.00000
  F6 F 0.80394 0.81476 0.92715 1.00000
  F7 F 0.69605 0.31476 0.57285 1.00000
  F8 F 0.19606 0.18524 0.07285 1.00000
  F9 F 0.86639 0.56066 0.25724 1.00000
  F10 F 0.36639 0.93934 0.75723 1.00000
  F11 F 0.13361 0.43934 0.74276 1.00000
  F12 F 0.63361 0.06066 0.24277 1.00000
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