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Sc4Ag4Hg3

Alexandria ALEX

Alex-ID: agm005709269 · 空间群: I4/mmm (#139)

基础信息

化学式
Sc4Ag4Hg3
Alex-ID
agm005709269
元素数
3
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
221.88
ų
晶胞参数 a
3.6023
Å
晶胞参数 b
3.6020
Å
晶胞参数 c
17.2882
Å
α 角
95.97
°
β 角
95.97
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sc4Ag4Hg3
Sc
4.00 · 36.4%
Ag
4.00 · 36.4%
Hg
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.0067
eV/atom
形成能
-0.3016
eV/atom
校正后总能量
-41.1312
eV
原始总能量
-41.1312
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
4.5570
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_206_spg12

分解产物

Sc2AgHg3 ScAg2 ScHg

计算时间

2023-07-02 02:09:56.034196

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: agm005709269).

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 agm005709269
data_agm005709269
_cell_length_a     3.60226
_cell_length_b     3.60199
_cell_length_c     17.28816
_cell_angle_alpha  95.97058
_cell_angle_beta   95.97287
_cell_angle_gamma  90.00395
_cell_volume       221.87806
_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 0.54897 0.54893 0.09795 1.00000
  Sc2 Sc 0.45102 0.45109 0.90204 1.00000
  Sc3 Sc 0.81552 0.81568 0.63084 1.00000
  Sc4 Sc 0.18445 0.18436 0.36917 1.00000
  Ag1 Ag 0.09363 0.09355 0.18730 1.00000
  Ag2 Ag 0.27065 0.27073 0.54142 1.00000
  Ag3 Ag 0.72931 0.72930 0.45858 1.00000
  Ag4 Ag 0.90635 0.90648 0.81270 1.00000
  Hg1 Hg 0.63916 0.63905 0.27842 1.00000
  Hg2 Hg 0.36081 0.36099 0.72159 1.00000
  Hg3 Hg 1.00000 0.00001 0.99999 1.00000
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