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KAc3Hg4

Alexandria ALEX

Alex-ID: agm005976366 · 空间群: R-3m (#166)

基础信息

化学式
KAc3Hg4
Alex-ID
agm005976366
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
264.28
ų
晶胞参数 a
5.7029
Å
晶胞参数 b
5.7029
Å
晶胞参数 c
9.9441
Å
α 角
73.34
°
β 角
73.34
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
KAc3Hg4
K
1.00 · 12.5%
Ac
3.00 · 37.5%
Hg
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0266
eV/atom
形成能
-0.3651
eV/atom
校正后总能量
-17.7923
eV
原始总能量
-17.7923
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
5.2583
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_88_spg166

分解产物

AcHg K3Hg Ac3Hg4

计算时间

2023-09-27 14:58:24.811749

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: agm005976366).

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 agm005976366
data_agm005976366
_cell_length_a     5.70291
_cell_length_b     5.70291
_cell_length_c     9.94407
_cell_angle_alpha  73.33656
_cell_angle_beta   73.33656
_cell_angle_gamma  60.00000
_cell_volume       264.28487
_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 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.25267 0.25267 0.24198 1.00000
  Ac2 Ac 0.74733 0.74733 0.75802 1.00000
  Ac3 Ac 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.87335 0.87335 0.37994 1.00000
  Hg2 Hg 0.37696 0.37696 0.86913 1.00000
  Hg3 Hg 0.12665 0.12665 0.62006 1.00000
  Hg4 Hg 0.62304 0.62304 0.13087 1.00000
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