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K9Hg2F

Alexandria ALEX

Alex-ID: agm101370367 · 空间群: P1 (#1)

基础信息

化学式
K9Hg2F
Alex-ID
agm101370367
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
654.70
ų
晶胞参数 a
4.5222
Å
晶胞参数 b
10.7458
Å
晶胞参数 c
16.1109
Å
α 角
120.26
°
β 角
98.14
°
γ 角
75.56
°

组成

元素组成(原子分数)
组成信息
化学式
K9Hg2F
K
9.00 · 75.0%
Hg
2.00 · 16.7%
F
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0511
eV/atom
形成能
-0.5225
eV/atom
校正后总能量
-18.3319
eV
原始总能量
-18.3319
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0263
eV
费米能级态密度
6.9380
总磁矩
0.0003
μB

其他信息

原型 ID

AB2C9_524_spg1

分解产物

K3Hg K KF

计算时间

2025-05-23 13:54:33

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: agm101370367).

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 agm101370367
data_agm101370367
_cell_length_a     4.52216
_cell_length_b     10.74575
_cell_length_c     16.11090
_cell_angle_alpha  120.26422
_cell_angle_beta   98.14135
_cell_angle_gamma  75.55546
_cell_volume       654.70056
_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 0.42026 0.97780 0.08669 1.00000
  K2 K 0.07379 0.59818 0.99479 1.00000
  K3 K 0.96465 0.41906 0.43497 1.00000
  K4 K 0.36870 0.45503 0.20697 1.00000
  K5 K 0.77671 0.15339 0.86937 1.00000
  K6 K 0.62141 0.14870 0.54827 1.00000
  K7 K 0.45481 0.59265 0.74932 1.00000
  K8 K 0.09633 0.90699 0.27903 1.00000
  K9 K 0.31907 0.84464 0.58824 1.00000
  Hg1 Hg 0.77575 0.73600 0.38315 1.00000
  Hg2 Hg 0.13513 0.29328 0.74945 1.00000
  F1 F 0.99339 0.87426 0.10975 1.00000
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