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Cs5Na6Tl

Alexandria ALEX

Alex-ID: agm006136201 · 空间群: C2/m (#12)

基础信息

化学式
Cs5Na6Tl
Alex-ID
agm006136201
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
790.73
ų
晶胞参数 a
10.6412
Å
晶胞参数 b
8.5738
Å
晶胞参数 c
10.6002
Å
α 角
66.15
°
β 角
79.56
°
γ 角
63.38
°

组成

元素组成(原子分数)
组成信息
化学式
Cs5Na6Tl
Cs
5.00 · 41.7%
Na
6.00 · 50.0%
Tl
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0584
eV/atom
形成能
0.0316
eV/atom
校正后总能量
-14.1840
eV
原始总能量
-14.1840
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0205
eV
费米能级态密度
6.9037
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_127_spg12

分解产物

Na5Tl2 Cs Na

计算时间

2023-09-02 01:08:29.936569

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: agm006136201).

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 agm006136201
data_agm006136201
_cell_length_a     10.64123
_cell_length_b     8.57383
_cell_length_c     10.60017
_cell_angle_alpha  66.14521
_cell_angle_beta   79.55900
_cell_angle_gamma  63.37790
_cell_volume       790.72734
_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
  Cs1 Cs 0.50000 0.20235 0.59530 1.00000
  Cs2 Cs 0.00000 0.63192 0.73615 1.00000
  Cs3 Cs 1.00000 0.36808 0.26385 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Cs5 Cs 0.50000 0.79765 0.40470 1.00000
  Na1 Na 0.70374 0.94884 1.00000 1.00000
  Na2 Na 0.82313 0.99620 0.28651 1.00000
  Na3 Na 0.17687 0.71729 0.28651 1.00000
  Na4 Na 0.17687 0.00380 0.71349 1.00000
  Na5 Na 0.82313 0.28271 0.71349 1.00000
  Na6 Na 0.29626 0.05116 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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