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K2GaGeSe4

Alexandria ALEX

Alex-ID: agm004767232 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
K2GaGeSe4
Alex-ID
agm004767232
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
519.12
ų
晶胞参数 a
6.3132
Å
晶胞参数 b
7.7821
Å
晶胞参数 c
11.9834
Å
α 角
83.87
°
β 角
74.73
°
γ 角
66.07
°

组成

元素组成（原子分数）
组成信息
化学式
K2GaGeSe4
K
4.00 · 25.0%
Ga
2.00 · 12.5%
Ge
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1007
eV/atom
形成能
-0.7429
eV/atom
校正后总能量
-59.5127
eV
原始总能量
-59.5127
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
9.7800
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D4_370_spg70

分解产物

K2GeSe3 KGaSe2 K2Ge2Se5 Ge

计算时间

2022-07-14 08:48:40.061039

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: agm004767232).

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 agm004767232
data_agm004767232
_cell_length_a     6.31317
_cell_length_b     7.78207
_cell_length_c     11.98337
_cell_angle_alpha  83.86642
_cell_angle_beta   74.72727
_cell_angle_gamma  66.06981
_cell_volume       519.12470
_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
  K1 K 0.18267 0.00000 0.63466 1.00000
  K2 K 0.81733 0.00000 0.36534 1.00000
  K3 K 0.56733 0.50000 0.86534 1.00000
  K4 K 0.93267 0.50000 0.13466 1.00000
  Ga1 Ga 0.75000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.25000 0.50000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.27763 0.80173 0.11464 1.00000
  Se2 Se 0.19400 0.19827 0.88536 1.00000
  Se3 Se 0.92064 0.80173 0.88536 1.00000
  Se4 Se 0.60774 0.19827 0.11464 1.00000
  Se5 Se 0.47237 0.69827 0.38536 1.00000
  Se6 Se 0.55600 0.30173 0.61464 1.00000
  Se7 Se 0.82936 0.69827 0.61464 1.00000
  Se8 Se 0.14226 0.30173 0.38536 1.00000
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