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K4HgAu3

Alexandria ALEX

Alex-ID: agm003554630 · 空间群: Pmm2 (#25)

基础信息

化学式
K4HgAu3
Alex-ID
agm003554630
元素数
3
位点数
8
空间群
Pmm2 (#25)
晶系
orthorhombic
体积
277.74
ų
晶胞参数 a
4.6421
Å
晶胞参数 b
4.8741
Å
晶胞参数 c
12.2752
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K4HgAu3
K
4.00 · 50.0%
Hg
1.00 · 12.5%
Au
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0120
eV/atom
形成能
-0.3005
eV/atom
校正后总能量
-17.0055
eV
原始总能量
-17.0055
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
2.1289
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_77_spg25

分解产物

K2HgAu KAu

计算时间

2022-03-22 16:19:42.307512

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: agm003554630).

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 agm003554630
data_agm003554630
_cell_length_a     4.64208
_cell_length_b     4.87414
_cell_length_c     12.27522
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.74122
_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 0.50000 0.50000 0.37032 1.00000
  K2 K 0.00000 0.50000 0.84435 1.00000
  K3 K 0.00000 0.00000 0.15004 1.00000
  K4 K 0.50000 0.00000 0.63662 1.00000
  Hg1 Hg 0.50000 0.50000 0.06648 1.00000
  Au1 Au 0.00000 0.50000 0.56886 1.00000
  Au2 Au 0.00000 0.00000 0.43051 1.00000
  Au3 Au 0.50000 0.00000 0.93282 1.00000
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