K(Na5Tl)2

Alexandria ALEX

Alex-ID: agm017750051 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

K(Na5Tl)2

Alex-ID

agm017750051

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

930.01

Å³

晶胞参数 a

8.9971

晶胞参数 b

8.9971

晶胞参数 c

11.6133

α 角

90.00

β 角

90.00

γ 角

98.39

组成

元素组成（原子分数）

组成信息

化学式

K(Na5Tl)2

2.00 · 7.7%

20.00 · 76.9%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.0031

eV/atom

形成能

-0.0484

eV/atom

校正后总能量

-39.3099

原始总能量

-39.3099

电子结构

间接带隙

0.0000

直接带隙

0.0395

费米能级态密度

10.6214

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C10_112_spg4

分解产物

Na5Tl2 K18Na46Tl31 Na

计算时间

2025-03-12 01:41:35

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: agm017750051).

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 agm017750051
data_agm017750051
_cell_length_a     8.99711
_cell_length_b     8.99711
_cell_length_c     11.61325
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.38769
_cell_volume       930.01337
_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 0.36998 0.63002 0.25000 1.00000
  K2 K 0.63002 0.36998 0.75000 1.00000
  Na1 Na 0.91177 0.63272 0.25000 1.00000
  Na2 Na 0.08823 0.36728 0.75000 1.00000
  Na3 Na 0.36728 0.08823 0.25000 1.00000
  Na4 Na 0.63272 0.91177 0.75000 1.00000
  Na5 Na 0.02458 0.27829 0.25000 1.00000
  Na6 Na 0.97542 0.72171 0.75000 1.00000
  Na7 Na 0.72171 0.97542 0.25000 1.00000
  Na8 Na 0.27829 0.02458 0.75000 1.00000
  Na9 Na 0.33966 0.66034 0.90628 1.00000
  Na10 Na 0.66034 0.33966 0.40628 1.00000
  Na11 Na 0.33966 0.66034 0.59372 1.00000
  Na12 Na 0.66034 0.33966 0.09372 1.00000
  Na13 Na 0.12203 0.87797 0.44934 1.00000
  Na14 Na 0.87797 0.12203 0.94934 1.00000
  Na15 Na 0.12203 0.87797 0.05066 1.00000
  Na16 Na 0.87797 0.12203 0.55066 1.00000
  Na17 Na 0.27685 0.27685 0.50000 1.00000
  Na18 Na 0.72315 0.72315 0.00000 1.00000
  Na19 Na 0.72315 0.72315 0.50000 1.00000
  Na20 Na 0.27685 0.27685 0.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.50000 0.00000 0.50000 1.00000

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