导航

HEAS Data Platform · 材料科学计算数据库

Ac6SiGe2I3

Alexandria ALEX

Alex-ID: agm004594271 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac6SiGe2I3
Alex-ID
agm004594271
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
450.43
ų
晶胞参数 a
4.6274
Å
晶胞参数 b
9.6964
Å
晶胞参数 c
10.7582
Å
α 角
106.75
°
β 角
102.42
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac6SiGe2I3
Ac
6.00 · 50.0%
Si
1.00 · 8.3%
Ge
2.00 · 16.7%
I
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.9844
eV/atom
校正后总能量
-55.7720
eV
原始总能量
-55.7720
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
5.5392
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Ac6SiGe2I3

计算时间

2022-06-29 18:30:51.916010

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: agm004594271).

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 agm004594271
data_agm004594271
_cell_length_a     4.62744
_cell_length_b     9.69636
_cell_length_c     10.75818
_cell_angle_alpha  106.74766
_cell_angle_beta   102.41941
_cell_angle_gamma  90.00000
_cell_volume       450.42827
_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 0.34567 0.89275 0.69133 1.00000
  Ac2 Ac 0.67712 0.55617 0.35424 1.00000
  Ac3 Ac 0.65433 0.10725 0.30867 1.00000
  Ac4 Ac 0.00994 0.22016 0.01988 1.00000
  Ac5 Ac 0.99006 0.77984 0.98012 1.00000
  Ac6 Ac 0.32288 0.44383 0.64576 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.83315 0.66689 0.66630 1.00000
  Ge2 Ge 0.16685 0.33311 0.33370 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.83289 0.16679 0.66577 1.00000
  I3 I 0.16711 0.83321 0.33423 1.00000
获取直接链接