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Ac5(ThSe6)2

Alexandria ALEX

Alex-ID: agm003369999 · 空间群: C2/m (#12)

基础信息

化学式
Ac5(ThSe6)2
Alex-ID
agm003369999
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
663.52
ų
晶胞参数 a
8.2343
Å
晶胞参数 b
9.4464
Å
晶胞参数 c
9.9561
Å
α 角
106.00
°
β 角
90.00
°
γ 角
115.84
°

组成

元素组成(原子分数)
组成信息
化学式
Ac5(ThSe6)2
Ac
5.00 · 26.3%
Th
2.00 · 10.5%
Se
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1360
eV/atom
形成能
-1.8127
eV/atom
校正后总能量
-111.7150
eV
原始总能量
-111.7150
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
18.0107
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_109_spg12

分解产物

AcSe2 Ac2ThSe5

计算时间

2022-02-08 08:47:58.666122

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: agm003369999).

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 agm003369999
data_agm003369999
_cell_length_a     8.23427
_cell_length_b     9.44638
_cell_length_c     9.95613
_cell_angle_alpha  105.99829
_cell_angle_beta   90.00000
_cell_angle_gamma  115.83890
_cell_volume       663.51869
_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
  Ac1 Ac 0.29655 0.59310 0.63744 1.00000
  Ac2 Ac 0.31161 0.62323 0.17184 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  Ac4 Ac 0.68839 0.37677 0.82816 1.00000
  Ac5 Ac 0.70345 0.40690 0.36256 1.00000
  Th1 Th 0.74956 0.00000 0.00000 1.00000
  Th2 Th 0.25044 1.00000 0.00000 1.00000
  Se1 Se 0.99326 0.98653 0.19352 1.00000
  Se2 Se 0.09645 0.64680 0.90860 1.00000
  Se3 Se 0.55035 0.64680 0.90860 1.00000
  Se4 Se 0.10319 0.70122 0.43277 1.00000
  Se5 Se 0.59803 0.70122 0.43277 1.00000
  Se6 Se 0.49671 0.99341 0.78765 1.00000
  Se7 Se 0.50329 0.00659 0.21235 1.00000
  Se8 Se 0.89681 0.29878 0.56723 1.00000
  Se9 Se 0.40197 0.29878 0.56723 1.00000
  Se10 Se 0.90355 0.35320 0.09140 1.00000
  Se11 Se 0.44965 0.35320 0.09140 1.00000
  Se12 Se 0.00674 0.01347 0.80648 1.00000
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