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Cs2Ni3HgF12

Alexandria ALEX

Alex-ID: agm004497232 · 空间群: R-3m (#166)

基础信息

化学式
Cs2Ni3HgF12
Alex-ID
agm004497232
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
293.45
ų
晶胞参数 a
7.4773
Å
晶胞参数 b
7.4773
Å
晶胞参数 c
7.4773
Å
α 角
59.68
°
β 角
59.68
°
γ 角
59.68
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2Ni3HgF12
Cs
2.00 · 11.1%
Ni
3.00 · 16.7%
Hg
1.00 · 5.6%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0415
eV/atom
形成能
-2.1333
eV/atom
校正后总能量
-74.8718
eV
原始总能量
-68.3798
eV

电子结构

间接带隙
0.0346
eV
直接带隙
0.0346
eV
费米能级态密度
6.6158
总磁矩
8.0010
μB

其他信息

原型 ID

AB2C3D12_24_spg166

分解产物

HgF2 Cs2NiF6 NiF2

计算时间

2022-06-20 01:18:27.739390

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: agm004497232).

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 agm004497232
data_agm004497232
_cell_length_a     7.47732
_cell_length_b     7.47732
_cell_length_c     7.47732
_cell_angle_alpha  59.67812
_cell_angle_beta   59.67812
_cell_angle_gamma  59.67812
_cell_volume       293.45120
_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 0.61383 0.61383 0.61383 1.00000
  Cs2 Cs 0.38617 0.38617 0.38617 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  F1 F 0.29927 0.29927 0.91250 1.00000
  F2 F 0.90248 0.90248 0.38050 1.00000
  F3 F 0.38050 0.90248 0.90248 1.00000
  F4 F 0.91250 0.29927 0.29927 1.00000
  F5 F 0.90248 0.38050 0.90248 1.00000
  F6 F 0.29927 0.91250 0.29927 1.00000
  F7 F 0.70073 0.70073 0.08750 1.00000
  F8 F 0.09752 0.09752 0.61950 1.00000
  F9 F 0.61950 0.09752 0.09752 1.00000
  F10 F 0.08750 0.70073 0.70073 1.00000
  F11 F 0.09752 0.61950 0.09752 1.00000
  F12 F 0.70073 0.08750 0.70073 1.00000
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