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K2GdAuCl6

Alexandria ALEX

Alex-ID: agm005508258 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
K2GdAuCl6
Alex-ID
agm005508258
元素数
4
位点数
10
空间群
Fm-3m (#225)
晶系
cubic
体积
312.51
ų
晶胞参数 a
7.6172
Å
晶胞参数 b
7.6172
Å
晶胞参数 c
7.6172
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
K2GdAuCl6
K
2.00 · 20.0%
Gd
1.00 · 10.0%
Au
1.00 · 10.0%
Cl
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1461
eV/atom
形成能
-1.9865
eV/atom
校正后总能量
-46.9504
eV
原始总能量
-46.9504
eV

电子结构

间接带隙
1.4695
eV
直接带隙
1.4720
eV
费米能级态密度
-0.0002
总磁矩
6.9478
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

K2GdCl5 KAuCl3 KGd2Cl7 Au

计算时间

2023-03-20 05:06:03.796448

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: agm005508258).

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 agm005508258
data_agm005508258
_cell_length_a     7.61715
_cell_length_b     7.61715
_cell_length_c     7.61715
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       312.50914
_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 0.75000 0.75000 0.75000 1.00000
  K2 K 0.25000 0.25000 0.25000 1.00000
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.24676 0.75324 0.24676 1.00000
  Cl2 Cl 0.75324 0.24676 0.24676 1.00000
  Cl3 Cl 0.75324 0.24676 0.75324 1.00000
  Cl4 Cl 0.24676 0.24676 0.75324 1.00000
  Cl5 Cl 0.75324 0.75324 0.24676 1.00000
  Cl6 Cl 0.24676 0.75324 0.75324 1.00000
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