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Sc2Cd3Hg

Alexandria ALEX

Alex-ID: agm005608680 · 空间群: Fmmm (#69)

基础信息

化学式
Sc2Cd3Hg
Alex-ID
agm005608680
元素数
3
位点数
12
空间群
Fmmm (#69)
晶系
orthorhombic
体积
262.96
ų
晶胞参数 a
5.8325
Å
晶胞参数 b
5.8325
Å
晶胞参数 c
9.0021
Å
α 角
101.32
°
β 角
101.32
°
γ 角
113.20
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2Cd3Hg
Sc
4.00 · 33.3%
Cd
6.00 · 50.0%
Hg
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0342
eV/atom
形成能
-0.2398
eV/atom
校正后总能量
-34.4666
eV
原始总能量
-34.4666
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
7.6401
总磁矩
1.1944
μB

其他信息

原型 ID

AB2C3_862_spg69

分解产物

Sc3CdHg2 ScCd3 ScCdHg

计算时间

2023-08-24 17:47:49.587737

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: agm005608680).

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 agm005608680
data_agm005608680
_cell_length_a     5.83250
_cell_length_b     5.83250
_cell_length_c     9.00213
_cell_angle_alpha  101.32235
_cell_angle_beta   101.32235
_cell_angle_gamma  113.20085
_cell_volume       262.95902
_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
  Sc1 Sc 0.25000 0.75000 0.50000 1.00000
  Sc2 Sc 0.74836 0.74836 0.00000 1.00000
  Sc3 Sc 0.75000 0.25000 0.50000 1.00000
  Sc4 Sc 0.25164 0.25164 1.00000 1.00000
  Cd1 Cd 0.66803 0.16572 0.83375 1.00000
  Cd2 Cd 0.83428 0.33197 0.16625 1.00000
  Cd3 Cd 0.33197 0.83428 0.16625 1.00000
  Cd4 Cd 0.16572 0.66803 0.83375 1.00000
  Cd5 Cd 0.83431 0.83431 0.66861 1.00000
  Cd6 Cd 0.16569 0.16569 0.33139 1.00000
  Hg1 Hg 0.33344 0.33344 0.66687 1.00000
  Hg2 Hg 0.66656 0.66656 0.33313 1.00000
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