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CaCeHg4

Alexandria ALEX

Alex-ID: agm005778305 · 空间群: Pmmm (#47)

基础信息

化学式
CaCeHg4
Alex-ID
agm005778305
元素数
3
位点数
6
空间群
Pmmm (#47)
晶系
orthorhombic
体积
172.40
ų
晶胞参数 a
3.6902
Å
晶胞参数 b
8.3142
Å
晶胞参数 c
5.6192
Å
α 角
89.61
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaCeHg4
Ca
1.00 · 16.7%
Ce
1.00 · 16.7%
Hg
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.1989
eV/atom
形成能
-0.1725
eV/atom
校正后总能量
-10.4146
eV
原始总能量
-10.4146
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
10.0737
总磁矩
1.4199
μB

其他信息

原型 ID

ABC4_1257_spg10

分解产物

Ca3Hg4 CaCeHg6 CeHg2

计算时间

2023-07-27 09:09:05.054637

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: agm005778305).

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 agm005778305
data_agm005778305
_cell_length_a     3.69021
_cell_length_b     8.31421
_cell_length_c     5.61922
_cell_angle_alpha  89.61341
_cell_angle_beta   90.00038
_cell_angle_gamma  90.00000
_cell_volume       172.40039
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.68128 0.99877 1.00000
  Hg2 Hg 0.50000 0.31872 0.00123 1.00000
  Hg3 Hg 0.00000 0.18590 0.49863 1.00000
  Hg4 Hg 1.00000 0.81410 0.50137 1.00000
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