导航

HEAS Data Platform · 材料科学计算数据库

Ce8Hg4Au

Alexandria ALEX

Alex-ID: agm098094344 · 空间群: P1 (#1)

基础信息

化学式
Ce8Hg4Au
Alex-ID
agm098094344
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
339.54
ų
晶胞参数 a
3.7372
Å
晶胞参数 b
9.3889
Å
晶胞参数 c
10.8127
Å
α 角
67.98
°
β 角
82.77
°
γ 角
99.48
°

组成

元素组成(原子分数)
组成信息
化学式
Ce8Hg4Au
Ce
8.00 · 61.5%
Hg
4.00 · 30.8%
Au
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0643
eV/atom
形成能
-0.2168
eV/atom
校正后总能量
-55.0111
eV
原始总能量
-55.0111
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
31.7513
总磁矩
4.0642
μB

其他信息

原型 ID

AB4C8_908_spg1

分解产物

CeHg Ce2Hg CeAu

计算时间

2025-06-21 05:52:09

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: agm098094344).

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 agm098094344
data_agm098094344
_cell_length_a     3.73719
_cell_length_b     9.38887
_cell_length_c     10.81271
_cell_angle_alpha  67.98367
_cell_angle_beta   82.76566
_cell_angle_gamma  99.47936
_cell_volume       339.54203
_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 0.29813 0.20086 0.15220 1.00000
  Ce2 Ce 0.37808 0.58823 0.20491 1.00000
  Ce3 Ce 0.21744 0.71455 0.63096 1.00000
  Ce4 Ce 0.33965 0.08829 0.71404 1.00000
  Ce5 Ce 0.64062 0.73515 0.37879 1.00000
  Ce6 Ce 0.59143 0.32034 0.32768 1.00000
  Ce7 Ce 0.50819 0.46747 0.76050 1.00000
  Ce8 Ce 0.68613 0.85229 0.84114 1.00000
  Hg1 Hg 0.11582 0.90319 0.07226 1.00000
  Hg2 Hg 0.96331 0.52443 0.98486 1.00000
  Hg3 Hg 0.03156 0.40812 0.53585 1.00000
  Hg4 Hg 0.90114 0.01402 0.47949 1.00000
  Au1 Au 0.82849 0.18305 0.91732 1.00000
获取直接链接