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Ce6FeHg2

Alexandria ALEX

Alex-ID: agm005691950 · 空间群: C2/m (#12)

基础信息

化学式
Ce6FeHg2
Alex-ID
agm005691950
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
457.78
ų
晶胞参数 a
7.4764
Å
晶胞参数 b
7.0665
Å
晶胞参数 c
8.6657
Å
α 角
90.00
°
β 角
90.85
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce6FeHg2
Ce
12.00 · 66.7%
Fe
2.00 · 11.1%
Hg
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0301
eV/atom
形成能
-0.1565
eV/atom
校正后总能量
-92.3928
eV
原始总能量
-92.3928
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0076
eV
费米能级态密度
39.7334
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2017_spg12

分解产物

Ce2Hg Ce6Fe2Hg

计算时间

2023-07-07 07:13:07.414208

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: agm005691950).

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 agm005691950
data_agm005691950
_cell_length_a     7.47642
_cell_length_b     7.06649
_cell_length_c     8.66567
_cell_angle_alpha  90.00000
_cell_angle_beta   90.84589
_cell_angle_gamma  90.00000
_cell_volume       457.77565
_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
  Ce1 Ce 0.93335 0.99998 0.18174 1.00000
  Ce2 Ce 0.75609 0.75258 0.51462 1.00000
  Ce3 Ce 0.74395 0.74738 0.98536 1.00000
  Ce4 Ce 0.75605 0.24738 0.51464 1.00000
  Ce5 Ce 0.74391 0.25258 0.98538 1.00000
  Ce6 Ce 0.56665 0.49998 0.31826 1.00000
  Ce7 Ce 0.06665 0.00002 0.81826 1.00000
  Ce8 Ce 0.24391 0.24742 0.48538 1.00000
  Ce9 Ce 0.25605 0.25262 0.01464 1.00000
  Ce10 Ce 0.24395 0.75262 0.48536 1.00000
  Ce11 Ce 0.25609 0.74742 0.01462 1.00000
  Ce12 Ce 0.43335 0.50002 0.68174 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00799 0.49999 0.75475 1.00000
  Hg2 Hg 0.49201 0.99999 0.74525 1.00000
  Hg3 Hg 0.50799 0.00001 0.25475 1.00000
  Hg4 Hg 0.99201 0.50001 0.24525 1.00000
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