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CeSm4Hg7

Alexandria ALEX

Alex-ID: agm003669745 · 空间群: C2/m (#12)

基础信息

化学式
CeSm4Hg7
Alex-ID
agm003669745
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
345.70
ų
晶胞参数 a
5.6514
Å
晶胞参数 b
9.8875
Å
晶胞参数 c
7.0492
Å
α 角
82.11
°
β 角
66.37
°
γ 角
73.39
°

组成

元素组成(原子分数)
组成信息
化学式
CeSm4Hg7
Ce
1.00 · 8.3%
Sm
4.00 · 33.3%
Hg
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1553
eV/atom
形成能
-0.2534
eV/atom
校正后总能量
-30.3952
eV
原始总能量
-30.3952
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0107
eV
费米能级态密度
14.7574
总磁矩
1.2002
μB

其他信息

原型 ID

AB4C7_85_spg12

分解产物

Sm3Hg4 CeHg2 SmHg

计算时间

2022-04-08 19:18:10.273515

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: agm003669745).

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 agm003669745
data_agm003669745
_cell_length_a     5.65136
_cell_length_b     9.88753
_cell_length_c     7.04922
_cell_angle_alpha  82.10646
_cell_angle_beta   66.36866
_cell_angle_gamma  73.39439
_cell_volume       345.69870
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.58215 0.22350 0.61219 1.00000
  Sm2 Sm 0.41785 0.77650 0.38781 1.00000
  Sm3 Sm 0.74062 0.67104 0.84771 1.00000
  Sm4 Sm 0.25938 0.32896 0.15229 1.00000
  Hg1 Hg 0.79098 0.91200 0.50603 1.00000
  Hg2 Hg 0.20902 0.08800 0.49397 1.00000
  Hg3 Hg 0.07267 0.66703 0.18763 1.00000
  Hg4 Hg 0.92733 0.33297 0.81237 1.00000
  Hg5 Hg 0.36096 0.53873 0.73935 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  Hg7 Hg 0.63904 0.46127 0.26065 1.00000
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