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Ce4In2Hg

Alexandria ALEX

Alex-ID: agm005845136 · 空间群: I4/mmm (#139)

基础信息

化学式
Ce4In2Hg
Alex-ID
agm005845136
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
223.97
ų
晶胞参数 a
5.9400
Å
晶胞参数 b
5.9400
Å
晶胞参数 c
7.6114
Å
α 角
112.97
°
β 角
112.97
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4In2Hg
Hg
1.00 · 14.3%
Ce
4.00 · 57.1%
In
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.3745
eV/atom
形成能
0.0842
eV/atom
校正后总能量
-29.0461
eV
原始总能量
-29.0461
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
28.6584
总磁矩
5.8233
μB

其他信息

原型 ID

AB2C4_929_spg139

分解产物

Ce2InHg Ce4InHg CeIn

计算时间

2023-09-29 06:09:43

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: agm005845136).

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 agm005845136
data_agm005845136
_cell_length_a     5.94003
_cell_length_b     5.94003
_cell_length_c     7.61139
_cell_angle_alpha  112.96739
_cell_angle_beta   112.96738
_cell_angle_gamma  90.00000
_cell_volume       223.96649
_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
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.75000 0.25000 0.50000 1.00000
  Ce2 Ce 0.25000 0.75000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.50000 0.00000 1.00000
  In1 In 0.62430 0.62430 0.24860 1.00000
  In2 In 0.37570 0.37570 0.75140 1.00000
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