导航

HEAS Data Platform · 材料科学计算数据库

CsLiHgF6

Alexandria ALEX

Alex-ID: agm005072052 · 空间群: P312 (#149)

基础信息

化学式
CsLiHgF6
Alex-ID
agm005072052
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
177.51
ų
晶胞参数 a
5.5862
Å
晶胞参数 b
5.5869
Å
晶胞参数 c
6.5699
Å
α 角
90.02
°
β 角
89.99
°
γ 角
59.96
°

组成

元素组成(原子分数)
组成信息
化学式
CsLiHgF6
Cs
1.00 · 11.1%
Li
1.00 · 11.1%
Hg
1.00 · 11.1%
F
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0189
eV/atom
形成能
-2.1150
eV/atom
校正后总能量
-30.6896
eV
原始总能量
-30.6896
eV

电子结构

间接带隙
0.6126
eV
直接带隙
0.6325
eV
费米能级态密度
-0.2571
总磁矩
2.0004
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

CsHgF5 LiF

计算时间

2022-12-21 22:31:26.449620

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: agm005072052).

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 agm005072052
data_agm005072052
_cell_length_a     5.58623
_cell_length_b     5.58689
_cell_length_c     6.56987
_cell_angle_alpha  90.02154
_cell_angle_beta   89.99013
_cell_angle_gamma  59.96290
_cell_volume       177.50621
_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 0.00001 0.00002 0.99999 1.00000
  Li1 Li 0.66655 0.66663 0.49999 1.00000
  Hg1 Hg 0.33336 0.33337 0.49998 1.00000
  F1 F 0.99406 0.38126 0.32080 1.00000
  F2 F 0.38129 0.99415 0.67922 1.00000
  F3 F 0.62436 0.38172 0.67930 1.00000
  F4 F 0.99363 0.62496 0.67913 1.00000
  F5 F 0.38165 0.62432 0.32067 1.00000
  F6 F 0.62486 0.99362 0.32083 1.00000
获取直接链接