K3Tl(AgCl3)4

Alexandria ALEX

Alex-ID: agm087002000 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K3Tl(AgCl3)4

Alex-ID

agm087002000

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,095.87

Å³

晶胞参数 a

9.9323

晶胞参数 b

10.5052

晶胞参数 c

10.5120

α 角

91.74

β 角

88.81

γ 角

91.18

组成

元素组成（原子分数）

组成信息

化学式

K3Tl(AgCl3)4

6.00 · 15.0%

2.00 · 5.0%

8.00 · 20.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0144

eV/atom

形成能

-1.2918

eV/atom

校正后总能量

-115.9190

原始总能量

-115.9190

电子结构

间接带隙

0.0000

直接带隙

0.0411

费米能级态密度

7.8370

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D12_382_spg59

分解产物

KAgCl3 Ag3Cl4 K2TlAgCl6 KTlCl4

计算时间

2025-03-14 14:14:03

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: agm087002000).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm087002000
data_agm087002000
_cell_length_a     9.93230
_cell_length_b     10.50524
_cell_length_c     10.51195
_cell_angle_alpha  91.73554
_cell_angle_beta   88.81399
_cell_angle_gamma  91.18252
_cell_volume       1095.87211
_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
  K1 K 0.51485 0.47792 0.01158 1.00000
  K2 K 0.51522 0.99066 0.02373 1.00000
  K3 K 0.51480 0.97652 0.50836 1.00000
  K4 K 0.01010 0.04787 0.46337 1.00000
  K5 K 0.01031 0.54834 0.96666 1.00000
  K6 K 0.00973 0.53454 0.45137 1.00000
  Tl1 Tl 0.01088 0.03342 0.94957 1.00000
  Tl2 Tl 0.51357 0.49113 0.52460 1.00000
  Ag1 Ag 0.76252 0.76254 0.73770 1.00000
  Ag2 Ag 0.26255 0.26228 0.73758 1.00000
  Ag3 Ag 0.76250 0.26253 0.23743 1.00000
  Ag4 Ag 0.26258 0.76251 0.23783 1.00000
  Ag5 Ag 0.26242 0.26232 0.23737 1.00000
  Ag6 Ag 0.76260 0.76244 0.23775 1.00000
  Ag7 Ag 0.76244 0.26255 0.73736 1.00000
  Ag8 Ag 0.26261 0.76231 0.73780 1.00000
  Cl1 Cl 0.22946 0.53547 0.19217 1.00000
  Cl2 Cl 0.79555 0.48995 0.20075 1.00000
  Cl3 Cl 0.29776 0.48914 0.78362 1.00000
  Cl4 Cl 0.72812 0.53531 0.77580 1.00000
  Cl5 Cl 0.51184 0.29493 0.26254 1.00000
  Cl6 Cl 0.51209 0.23283 0.70199 1.00000
  Cl7 Cl 0.51204 0.73689 0.20353 1.00000
  Cl8 Cl 0.51193 0.79983 0.76254 1.00000
  Cl9 Cl 0.22793 0.30695 0.46441 1.00000
  Cl10 Cl 0.29280 0.71901 0.51048 1.00000
  Cl11 Cl 0.79802 0.29825 0.51027 1.00000
  Cl12 Cl 0.73147 0.72824 0.46522 1.00000
  Cl13 Cl 0.01316 0.72555 0.71302 1.00000
  Cl14 Cl 0.01291 0.29199 0.77237 1.00000
  Cl15 Cl 0.01310 0.78840 0.27202 1.00000
  Cl16 Cl 0.01305 0.22993 0.21171 1.00000
  Cl17 Cl 0.79696 0.98977 0.69922 1.00000
  Cl18 Cl 0.72953 0.03512 0.27402 1.00000
  Cl19 Cl 0.22729 0.03552 0.69129 1.00000
  Cl20 Cl 0.29569 0.98962 0.28302 1.00000
  Cl21 Cl 0.79354 0.79662 0.01020 1.00000
  Cl22 Cl 0.23224 0.80573 0.96501 1.00000
  Cl23 Cl 0.72687 0.22724 0.96447 1.00000
  Cl24 Cl 0.29694 0.21783 0.01032 1.00000

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