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Ac8Ge4Se3

Alexandria ALEX

Alex-ID: agm005698425 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac8Ge4Se3
Alex-ID
agm005698425
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
530.68
ų
晶胞参数 a
9.1370
Å
晶胞参数 b
9.0799
Å
晶胞参数 c
9.0799
Å
α 角
90.22
°
β 角
120.06
°
γ 角
120.06
°

组成

元素组成（原子分数）
组成信息
化学式
Ac8Ge4Se3
Ac
8.00 · 53.3%
Ge
4.00 · 26.7%
Se
3.00 · 20.0%

能量与稳定性

凸包上方能量
0.0589
eV/atom
形成能
-1.1662
eV/atom
校正后总能量
-79.3012
eV
原始总能量
-79.3012
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
5.9084
总磁矩
1.3088
μB

其他信息

原型 ID

A3B4C8_5_spg12

分解产物

Ac3GeSe2 Ac4Ge3 Ac

计算时间

2023-06-29 18:22:31.529549

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: agm005698425).

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 agm005698425
data_agm005698425
_cell_length_a     9.13701
_cell_length_b     9.07994
_cell_length_c     9.07994
_cell_angle_alpha  90.22205
_cell_angle_beta   120.05810
_cell_angle_gamma  120.05811
_cell_volume       530.68273
_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 0.48297 0.23645 0.23645 1.00000
  Ac2 Ac 1.00000 0.75614 0.24386 1.00000
  Ac3 Ac 0.99504 0.24439 0.24439 1.00000
  Ac4 Ac 0.50000 0.75299 0.24701 1.00000
  Ac5 Ac 0.50000 0.24701 0.75299 1.00000
  Ac6 Ac 0.00496 0.75561 0.75561 1.00000
  Ac7 Ac 0.00000 0.24386 0.75614 1.00000
  Ac8 Ac 0.51703 0.76355 0.76355 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.00000 0.00000 1.00000
  Ge4 Ge 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
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