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Ac8Si5Se

Alexandria ALEX

Alex-ID: agm006097828 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式
Ac8Si5Se
Alex-ID
agm006097828
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
451.20
ų
晶胞参数 a
8.3688
Å
晶胞参数 b
8.3688
Å
晶胞参数 c
8.3688
Å
α 角
109.45
°
β 角
109.51
°
γ 角
109.45
°

组成

元素组成（原子分数）
组成信息
化学式
Ac8Si5Se
Ac
8.00 · 57.1%
Si
5.00 · 35.7%
Se
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.0336
eV/atom
形成能
-0.6889
eV/atom
校正后总能量
-73.1177
eV
原始总能量
-73.1177
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0339
eV
费米能级态密度
11.4761
总磁矩
0.0015
μB

其他信息

原型 ID

AB5C8_86_spg82

分解产物

AcSi Ac3Si2 Ac3SiSe2

计算时间

2023-08-11 07:20:22.465262

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: agm006097828).

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 agm006097828
data_agm006097828
_cell_length_a     8.36880
_cell_length_b     8.36880
_cell_length_c     8.36880
_cell_angle_alpha  109.44975
_cell_angle_beta   109.51418
_cell_angle_gamma  109.44974
_cell_volume       451.19792
_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 0.12007 0.74873 0.00921 1.00000
  Ac2 Ac 0.99079 0.11086 0.73951 1.00000
  Ac3 Ac 0.74894 0.24743 0.37012 1.00000
  Ac4 Ac 0.62988 0.37882 0.87732 1.00000
  Ac5 Ac 0.49850 0.62118 0.25106 1.00000
  Ac6 Ac 0.62866 0.88914 0.87993 1.00000
  Ac7 Ac 0.26049 0.25127 0.37134 1.00000
  Ac8 Ac 0.12268 0.75257 0.50150 1.00000
  Si1 Si 0.00284 0.37439 0.12288 1.00000
  Si2 Si 0.87712 0.87996 0.25151 1.00000
  Si3 Si 0.74849 0.62561 0.62845 1.00000
  Si4 Si 0.50000 0.00000 0.50000 1.00000
  Si5 Si 0.37155 0.12004 0.99716 1.00000
  Se1 Se 0.25000 0.50000 0.75000 1.00000
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