KTl3F9

Alexandria ALEX

Alex-ID: agm022685204 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

KTl3F9

Alex-ID

agm022685204

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

488.02

Å³

晶胞参数 a

6.2559

晶胞参数 b

8.5463

晶胞参数 c

9.1366

α 角

90.00

β 角

92.53

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KTl3F9

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0224

eV/atom

形成能

-2.3003

eV/atom

校正后总能量

-101.7800

原始总能量

-101.7800

电子结构

间接带隙

0.0000

直接带隙

0.4067

费米能级态密度

2.5612

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_24_spg11

分解产物

KTlF4 TlF3 TlF2

计算时间

2024-12-21 11:27:43

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: agm022685204).

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 agm022685204
data_agm022685204
_cell_length_a     6.25593
_cell_length_b     8.54634
_cell_length_c     9.13663
_cell_angle_alpha  90.00000
_cell_angle_beta   92.53004
_cell_angle_gamma  90.00000
_cell_volume       488.01661
_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 0.46667 0.75000 0.05443 1.00000
  K2 K 0.53333 0.25000 0.94557 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.03358 0.50215 0.80204 1.00000
  Tl4 Tl 0.03358 0.99785 0.80204 1.00000
  Tl5 Tl 0.96642 0.00215 0.19796 1.00000
  Tl6 Tl 0.96642 0.49785 0.19796 1.00000
  F1 F 0.40435 0.75000 0.52076 1.00000
  F2 F 0.35599 0.05832 0.71704 1.00000
  F3 F 0.35599 0.44168 0.71704 1.00000
  F4 F 0.22067 0.03607 0.02539 1.00000
  F5 F 0.22067 0.46393 0.02539 1.00000
  F6 F 0.14548 0.75000 0.83180 1.00000
  F7 F 0.18459 0.05356 0.38779 1.00000
  F8 F 0.18459 0.44644 0.38779 1.00000
  F9 F 0.07239 0.75000 0.19619 1.00000
  F10 F 0.92761 0.25000 0.80381 1.00000
  F11 F 0.81541 0.94644 0.61221 1.00000
  F12 F 0.81541 0.55356 0.61221 1.00000
  F13 F 0.85452 0.25000 0.16820 1.00000
  F14 F 0.77933 0.96393 0.97461 1.00000
  F15 F 0.77933 0.53607 0.97461 1.00000
  F16 F 0.64401 0.94168 0.28296 1.00000
  F17 F 0.64401 0.55832 0.28296 1.00000
  F18 F 0.59565 0.25000 0.47924 1.00000

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