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GeSe3Cl

Alexandria ALEX

Alex-ID: agm003718641 · 空间群: P1 (#1)

基础信息

化学式
GeSe3Cl
Alex-ID
agm003718641
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
342.81
ų
晶胞参数 a
7.0785
Å
晶胞参数 b
7.4758
Å
晶胞参数 c
6.7875
Å
α 角
102.02
°
β 角
102.24
°
γ 角
90.49
°

组成

元素组成(原子分数)
组成信息
化学式
GeSe3Cl
Ge
2.00 · 20.0%
Se
6.00 · 60.0%
Cl
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1295
eV/atom
形成能
-0.3427
eV/atom
校正后总能量
-36.1128
eV
原始总能量
-36.1128
eV

电子结构

间接带隙
0.7247
eV
直接带隙
0.8965
eV
费米能级态密度
-0.1024
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5441_spg1

分解产物

GeCl4 Ge4Se9 Se

计算时间

2022-04-15 18:07:47.498225

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: agm003718641).

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 agm003718641
data_agm003718641
_cell_length_a     7.07852
_cell_length_b     7.47582
_cell_length_c     6.78754
_cell_angle_alpha  102.01688
_cell_angle_beta   102.23665
_cell_angle_gamma  90.49477
_cell_volume       342.80524
_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
  Ge1 Ge 0.20516 0.63689 0.66207 1.00000
  Ge2 Ge 0.80980 0.74670 0.22420 1.00000
  Se1 Se 0.13598 0.40916 0.08779 1.00000
  Se2 Se 0.56814 0.90556 0.01003 1.00000
  Se3 Se 0.93354 0.45169 0.32872 1.00000
  Se4 Se 0.73873 0.91883 0.75261 1.00000
  Se5 Se 0.93590 0.59259 0.87361 1.00000
  Se6 Se 0.54679 0.75261 0.43227 1.00000
  Cl1 Cl 0.35674 0.37969 0.72451 1.00000
  Cl2 Cl 0.02546 0.97016 0.41191 1.00000
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