K2Na7Tl12

Alexandria ALEX

Alex-ID: agm005674588 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

K2Na7Tl12

Alex-ID

agm005674588

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

644.35

Å³

晶胞参数 a

3.5281

晶胞参数 b

14.5219

晶胞参数 c

14.5219

α 角

120.00

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

K2Na7Tl12

2.00 · 9.5%

7.00 · 33.3%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0470

eV/atom

形成能

-0.0735

eV/atom

校正后总能量

-41.3771

原始总能量

-41.3771

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.0081

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_23_spg147

分解产物

K8Tl11 NaTl2 NaTl

计算时间

2023-06-21 09:10:03.510008

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: agm005674588).

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 agm005674588
data_agm005674588
_cell_length_a     3.52813
_cell_length_b     14.52187
_cell_length_c     14.52188
_cell_angle_alpha  120.00003
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00001
_cell_volume       644.34774
_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 0.24203 0.33333 0.66667 1.00000
  K2 K 0.75797 0.66667 0.33333 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.46860 0.87098 0.27207 1.00000
  Na3 Na 0.46860 0.40110 0.12902 1.00000
  Na4 Na 0.46860 0.72793 0.59890 1.00000
  Na5 Na 0.53140 0.12902 0.72793 1.00000
  Na6 Na 0.53140 0.59890 0.87098 1.00000
  Na7 Na 0.53140 0.27207 0.40110 1.00000
  Tl1 Tl 0.21167 0.60874 0.09003 1.00000
  Tl2 Tl 0.21167 0.48129 0.39126 1.00000
  Tl3 Tl 0.21167 0.90997 0.51871 1.00000
  Tl4 Tl 0.78833 0.39126 0.90997 1.00000
  Tl5 Tl 0.78833 0.51871 0.60874 1.00000
  Tl6 Tl 0.78833 0.09003 0.48129 1.00000
  Tl7 Tl 0.99007 0.04919 0.24119 1.00000
  Tl8 Tl 0.99007 0.19200 0.95081 1.00000
  Tl9 Tl 0.99007 0.75881 0.80800 1.00000
  Tl10 Tl 0.00993 0.95081 0.75881 1.00000
  Tl11 Tl 0.00993 0.80800 0.04919 1.00000
  Tl12 Tl 0.00993 0.24119 0.19200 1.00000

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