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Na2ThSe4

Alexandria ALEX

Alex-ID: agm095989059 · 空间群: Cm (#8)

基础信息

化学式
Na2ThSe4
Alex-ID
agm095989059
元素数
3
位点数
7
空间群
Cm (#8)
晶系
monoclinic
体积
217.32
ų
晶胞参数 a
4.1561
Å
晶胞参数 b
7.6683
Å
晶胞参数 c
7.9641
Å
α 角
115.59
°
β 角
74.87
°
γ 角
105.71
°

组成

元素组成(原子分数)
组成信息
化学式
Na2ThSe4
Na
2.00 · 28.6%
Th
1.00 · 14.3%
Se
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1101
eV/atom
形成能
-1.1947
eV/atom
校正后总能量
-32.3856
eV
原始总能量
-32.3856
eV

电子结构

间接带隙
1.3852
eV
直接带隙
1.4182
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_44_spg2

分解产物

Na2ThSe3 Se

计算时间

2025-04-12 05:41:37

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: agm095989059).

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 agm095989059
data_agm095989059
_cell_length_a     4.15608
_cell_length_b     7.66829
_cell_length_c     7.96415
_cell_angle_alpha  115.58523
_cell_angle_beta   74.86649
_cell_angle_gamma  105.71199
_cell_volume       217.31786
_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 0.78909 0.08794 0.22374 1.00000
  Na2 Na 0.47149 0.69507 0.46613 1.00000
  Th1 Th 0.12517 0.50031 0.96451 1.00000
  Se1 Se 0.46308 0.32580 0.11399 1.00000
  Se2 Se 0.70851 0.34675 0.64445 1.00000
  Se3 Se 0.13449 0.84516 0.29004 1.00000
  Se4 Se 0.80818 0.69897 0.79714 1.00000
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