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Ac3Ge2Se

Alexandria ALEX

Alex-ID: agm005641175 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac3Ge2Se
Alex-ID
agm005641175
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
399.17
ų
晶胞参数 a
4.7472
Å
晶胞参数 b
8.2909
Å
晶胞参数 c
10.7362
Å
α 角
99.22
°
β 角
90.00
°
γ 角
106.64
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3Ge2Se
Ac
6.00 · 50.0%
Ge
4.00 · 33.3%
Se
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0719
eV/atom
形成能
-1.0854
eV/atom
校正后总能量
-63.1266
eV
原始总能量
-63.1266
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0407
eV
费米能级态密度
6.3832
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2471_spg12

分解产物

AcGe Ac2GeSe

计算时间

2023-08-18 04:36:23.680187

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: agm005641175).

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 agm005641175
data_agm005641175
_cell_length_a     4.74717
_cell_length_b     8.29091
_cell_length_c     10.73615
_cell_angle_alpha  99.21664
_cell_angle_beta   90.00000
_cell_angle_gamma  106.63583
_cell_volume       399.17322
_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 0.97010 0.94021 0.19991 1.00000
  Ac2 Ac 0.02990 0.05979 0.80009 1.00000
  Ac3 Ac 0.69304 0.38608 0.12011 1.00000
  Ac4 Ac 0.30696 0.61392 0.87989 1.00000
  Ac5 Ac 0.36178 0.72355 0.49753 1.00000
  Ac6 Ac 0.63822 0.27645 0.50247 1.00000
  Ge1 Ge 0.18254 0.36507 0.31274 1.00000
  Ge2 Ge 0.81746 0.63493 0.68726 1.00000
  Ge3 Ge 0.32578 0.65156 0.19560 1.00000
  Ge4 Ge 0.67422 0.34844 0.80440 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
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