导航

HEAS Data Platform · 材料科学计算数据库

Cs4Hg3PbF12

Alexandria ALEX

Alex-ID: agm045698693 · 空间群: Im-3m (#229)

Alexandria Database API

基础信息

化学式
Cs4Hg3PbF12
Alex-ID
agm045698693
元素数
4
位点数
20
空间群
Im-3m (#229)
晶系
cubic
体积
421.48
ų
晶胞参数 a
8.1809
Å
晶胞参数 b
8.1809
Å
晶胞参数 c
8.1809
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Cs4Hg3PbF12
Cs
4.00 · 20.0%
Hg
3.00 · 15.0%
Pb
1.00 · 5.0%
F
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.4148
eV/atom
校正后总能量
-73.3915
eV
原始总能量
-73.3915
eV

电子结构

间接带隙
1.7708
eV
直接带隙
2.3475
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D12_0_spg155

分解产物

Cs4Hg3PbF12

计算时间

2025-01-17 22:45:21

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: agm045698693).

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 agm045698693
data_agm045698693
_cell_length_a     8.18087
_cell_length_b     8.18087
_cell_length_c     8.18087
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       421.47887
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Cs2 Cs 0.50000 0.50000 0.50000 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  F1 F 0.50000 0.25000 0.75000 1.00000
  F2 F 0.00000 0.74509 0.74509 1.00000
  F3 F 0.00000 0.25491 0.25491 1.00000
  F4 F 0.50000 0.75000 0.25000 1.00000
  F5 F 0.25491 0.25491 0.00000 1.00000
  F6 F 0.74509 0.74509 0.00000 1.00000
  F7 F 0.75000 0.25000 0.50000 1.00000
  F8 F 0.25000 0.75000 0.50000 1.00000
  F9 F 0.25000 0.50000 0.75000 1.00000
  F10 F 0.74509 0.00000 0.74509 1.00000
  F11 F 0.75000 0.50000 0.25000 1.00000
  F12 F 0.25491 0.00000 0.25491 1.00000
获取直接链接