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KHg2Sb

Alexandria ALEX

Alex-ID: agm005692995 · 空间群: Cmcm (#63)

基础信息

化学式
KHg2Sb
Alex-ID
agm005692995
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
518.29
ų
晶胞参数 a
5.1559
Å
晶胞参数 b
10.2425
Å
晶胞参数 c
10.1408
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.58
°

组成

元素组成(原子分数)
组成信息
化学式
KHg2Sb
K
4.00 · 25.0%
Hg
8.00 · 50.0%
Sb
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0577
eV/atom
形成能
-0.2037
eV/atom
校正后总能量
-27.0449
eV
原始总能量
-27.0449
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1116
eV
费米能级态密度
4.7143
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7722_spg63

分解产物

KHgSb Hg

计算时间

2023-07-12 04:43:20.332943

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: agm005692995).

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 agm005692995
data_agm005692995
_cell_length_a     5.15588
_cell_length_b     10.24253
_cell_length_c     10.14078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.57753
_cell_volume       518.28746
_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 0.00000 0.50000 1.00000
  K2 K 0.50000 0.00000 0.00000 1.00000
  K3 K 0.70586 0.41172 0.25000 1.00000
  K4 K 0.29414 0.58828 0.75000 1.00000
  Hg1 Hg 0.08078 0.16155 0.75000 1.00000
  Hg2 Hg 0.06471 0.12942 0.25000 1.00000
  Hg3 Hg 0.91922 0.83845 0.25000 1.00000
  Hg4 Hg 0.93529 0.87058 0.75000 1.00000
  Hg5 Hg 0.30253 0.60505 0.39230 1.00000
  Hg6 Hg 0.69747 0.39495 0.60770 1.00000
  Hg7 Hg 0.69747 0.39495 0.89230 1.00000
  Hg8 Hg 0.30253 0.60505 0.10770 1.00000
  Sb1 Sb 0.85206 0.70412 0.50832 1.00000
  Sb2 Sb 0.14794 0.29588 0.00832 1.00000
  Sb3 Sb 0.85206 0.70412 0.99168 1.00000
  Sb4 Sb 0.14794 0.29588 0.49168 1.00000
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