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Ac(SiS3)2

Alexandria ALEX

Alex-ID: agm003496142 · 空间群: C2/c (#15)

基础信息

化学式
Ac(SiS3)2
Alex-ID
agm003496142
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
445.45
ų
晶胞参数 a
6.3737
Å
晶胞参数 b
8.5743
Å
晶胞参数 c
8.5743
Å
α 角
85.35
°
β 角
77.23
°
γ 角
77.23
°

组成

元素组成(原子分数)
组成信息
化学式
Ac(SiS3)2
Ac
2.00 · 11.1%
Si
4.00 · 22.2%
S
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1830
eV/atom
形成能
-1.3325
eV/atom
校正后总能量
-103.4242
eV
原始总能量
-95.4627
eV

电子结构

间接带隙
0.2042
eV
直接带隙
0.3830
eV
费米能级态密度
1.3494
总磁矩
2.0420
μB

其他信息

原型 ID

AB2C6_714_spg15

分解产物

AcS2 SiS2

计算时间

2022-03-10 20:57:56.929899

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: agm003496142).

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 agm003496142
data_agm003496142
_cell_length_a     6.37369
_cell_length_b     8.57431
_cell_length_c     8.57431
_cell_angle_alpha  85.35459
_cell_angle_beta   77.23269
_cell_angle_gamma  77.23269
_cell_volume       445.44657
_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 0.25000 0.16396 0.83604 1.00000
  Ac2 Ac 0.75000 0.83604 0.16396 1.00000
  Si1 Si 0.28957 0.64388 0.77307 1.00000
  Si2 Si 0.21043 0.22693 0.35612 1.00000
  Si3 Si 0.71043 0.35612 0.22693 1.00000
  Si4 Si 0.78957 0.77307 0.64388 1.00000
  S1 S 0.51586 0.71964 0.55956 1.00000
  S2 S 0.98414 0.44044 0.28036 1.00000
  S3 S 0.48414 0.28036 0.44044 1.00000
  S4 S 0.01586 0.55956 0.71964 1.00000
  S5 S 0.98110 0.86237 0.43553 1.00000
  S6 S 0.51890 0.56447 0.13763 1.00000
  S7 S 0.01890 0.13763 0.56447 1.00000
  S8 S 0.48110 0.43553 0.86237 1.00000
  S9 S 0.18326 0.82448 0.94049 1.00000
  S10 S 0.31674 0.05951 0.17552 1.00000
  S11 S 0.81674 0.17552 0.05951 1.00000
  S12 S 0.68326 0.94049 0.82448 1.00000
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