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Ga3Se2I2Cl3

Alexandria ALEX

Alex-ID: agm080774145 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
Ga3Se2I2Cl3
Alex-ID
agm080774145
元素数
4
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
718.48
ų
晶胞参数 a
9.6274
Å
晶胞参数 b
9.8123
Å
晶胞参数 c
10.0262
Å
α 角
105.92
°
β 角
119.91
°
γ 角
102.05
°

组成

元素组成（原子分数）
组成信息
化学式
Ga3Se2I2Cl3
Ga
6.00 · 30.0%
Se
4.00 · 20.0%
I
4.00 · 20.0%
Cl
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.0238
eV/atom
形成能
-0.9420
eV/atom
校正后总能量
-64.7023
eV
原始总能量
-64.7023
eV

电子结构

间接带隙
2.1850
eV
直接带隙
2.2345
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3D3_63_spg1

分解产物

GaSeCl GaI3 GaCl3

计算时间

2025-02-23 03:09:53

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: agm080774145).

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 agm080774145
data_agm080774145
_cell_length_a     9.62737
_cell_length_b     9.81226
_cell_length_c     10.02619
_cell_angle_alpha  105.92210
_cell_angle_beta   119.90572
_cell_angle_gamma  102.05266
_cell_volume       718.47979
_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
  Ga1 Ga 0.62366 0.76565 0.94804 1.00000
  Ga2 Ga 0.22514 0.66419 0.43771 1.00000
  Ga3 Ga 0.94502 0.22218 0.19133 1.00000
  Ga4 Ga 0.49875 0.79671 0.27975 1.00000
  Ga5 Ga 0.71338 0.92350 0.70137 1.00000
  Ga6 Ga 0.71935 0.51673 0.20369 1.00000
  Se1 Se 0.65846 0.01032 0.91632 1.00000
  Se2 Se 0.49053 0.66310 0.45448 1.00000
  Se3 Se 0.94634 0.46896 0.16349 1.00000
  Se4 Se 0.72805 0.78605 0.23482 1.00000
  I1 I 0.23058 0.21342 0.25668 1.00000
  I2 I 0.63394 0.09100 0.52157 1.00000
  I3 I 0.27892 0.59439 0.69896 1.00000
  I4 I 0.42037 0.30464 0.95193 1.00000
  Cl1 Cl 0.76188 0.65023 0.87434 1.00000
  Cl2 Cl 0.20783 0.88703 0.49251 1.00000
  Cl3 Cl 0.89757 0.20198 0.37752 1.00000
  Cl4 Cl 0.24414 0.74810 0.06068 1.00000
  Cl5 Cl 0.97246 0.94866 0.77570 1.00000
  Cl6 Cl 0.80364 0.54317 0.45913 1.00000
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