NaCe3(TlSe2)4

Alexandria ALEX

Alex-ID: agm045856973 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

NaCe3(TlSe2)4

Alex-ID

agm045856973

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

490.83

Å³

晶胞参数 a

9.1222

晶胞参数 b

9.1222

晶胞参数 c

9.1222

α 角

56.30

β 角

56.30

γ 角

56.30

组成

元素组成（原子分数）

组成信息

化学式

NaCe3(TlSe2)4

1.00 · 6.3%

3.00 · 18.8%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0027

eV/atom

形成能

-1.1944

eV/atom

校正后总能量

-75.6205

原始总能量

-75.6205

电子结构

间接带隙

0.0143

直接带隙

0.0146

费米能级态密度

16.0004

总磁矩

1.1085

μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Ce4Tl3Se8 NaCe2(TlSe2)3 Na19Ce11Se30 Ce(TlSe)4

计算时间

2025-01-15 03:21:21

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: agm045856973).

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 agm045856973
data_agm045856973
_cell_length_a     9.12224
_cell_length_b     9.12224
_cell_length_c     9.12224
_cell_angle_alpha  56.30045
_cell_angle_beta   56.30045
_cell_angle_gamma  56.30045
_cell_volume       490.82975
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.74336 0.21920 0.74336 1.00000
  Se2 Se 0.74336 0.74336 0.21920 1.00000
  Se3 Se 0.76370 0.76370 0.76370 1.00000
  Se4 Se 0.21920 0.74336 0.74336 1.00000
  Se5 Se 0.78080 0.25664 0.25664 1.00000
  Se6 Se 0.23630 0.23630 0.23630 1.00000
  Se7 Se 0.25664 0.25664 0.78080 1.00000
  Se8 Se 0.25664 0.78080 0.25664 1.00000

获取直接链接