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K3TlF4

Alexandria ALEX

Alex-ID: agm003556151 · 空间群: Pmmn (#59)

基础信息

化学式
K3TlF4
Alex-ID
agm003556151
元素数
3
位点数
16
空间群
Pmmn (#59)
晶系
orthorhombic
体积
396.28
ų
晶胞参数 a
5.4479
Å
晶胞参数 b
7.8839
Å
晶胞参数 c
9.2265
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
K3TlF4
K
6.00 · 37.5%
Tl
2.00 · 12.5%
F
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0316
eV/atom
形成能
-2.6779
eV/atom
校正后总能量
-65.5561
eV
原始总能量
-65.5561
eV

电子结构

间接带隙
3.9480
eV
直接带隙
4.3602
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_381_spg31

分解产物

TlF KF

计算时间

2022-03-22 12:06:17.317939

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: agm003556151).

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 agm003556151
data_agm003556151
_cell_length_a     5.44794
_cell_length_b     7.88385
_cell_length_c     9.22646
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       396.28332
_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 0.56445 0.83278 0.00000 1.00000
  K2 K 0.06430 0.66781 0.24934 1.00000
  K3 K 0.56430 0.33219 0.25066 1.00000
  K4 K 0.06445 0.16722 0.50000 1.00000
  K5 K 0.56430 0.33219 0.74934 1.00000
  K6 K 0.06430 0.66781 0.75066 1.00000
  Tl1 Tl 0.06428 0.16933 0.00000 1.00000
  Tl2 Tl 0.56428 0.83067 0.50000 1.00000
  F1 F 0.06446 0.82833 0.00000 1.00000
  F2 F 0.56495 0.16835 0.00000 1.00000
  F3 F 0.06426 0.33597 0.25594 1.00000
  F4 F 0.56426 0.66403 0.24406 1.00000
  F5 F 0.06495 0.83165 0.50000 1.00000
  F6 F 0.56446 0.17167 0.50000 1.00000
  F7 F 0.56426 0.66403 0.75594 1.00000
  F8 F 0.06426 0.33597 0.74406 1.00000
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