导航

HEAS Data Platform · 材料科学计算数据库

Sc5Co2Hg

Alexandria ALEX

Alex-ID: agm005932142 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Sc5Co2Hg
Alex-ID
agm005932142
元素数
3
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
313.86
ų
晶胞参数 a
7.1064
Å
晶胞参数 b
7.1064
Å
晶胞参数 c
7.9923
Å
α 角
116.40
°
β 角
116.40
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sc5Co2Hg
Sc
10.00 · 62.5%
Co
4.00 · 25.0%
Hg
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0142
eV/atom
形成能
-0.3175
eV/atom
校正后总能量
-97.6125
eV
原始总能量
-97.6125
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
14.1077
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_62_spg140

分解产物

ScCo Sc10CoHg3

计算时间

2023-09-04 04:32:54

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: agm005932142).

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 agm005932142
data_agm005932142
_cell_length_a     7.10640
_cell_length_b     7.10640
_cell_length_c     7.99226
_cell_angle_alpha  116.39647
_cell_angle_beta   116.39647
_cell_angle_gamma  90.00000
_cell_volume       313.86180
_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 0.52620 0.70635 0.73255 1.00000
  Sc2 Sc 0.79365 0.97380 0.26745 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Sc4 Sc 0.50000 0.50000 0.00000 1.00000
  Sc5 Sc 0.20635 0.02620 0.73255 1.00000
  Sc6 Sc 0.70635 0.20635 0.73255 1.00000
  Sc7 Sc 0.02620 0.52620 0.73255 1.00000
  Sc8 Sc 0.29365 0.79365 0.26745 1.00000
  Sc9 Sc 0.97380 0.47380 0.26745 1.00000
  Sc10 Sc 0.47380 0.29365 0.26745 1.00000
  Co1 Co 0.13601 0.36399 0.00000 1.00000
  Co2 Co 0.63601 0.13601 1.00000 1.00000
  Co3 Co 0.36399 0.86399 0.00000 1.00000
  Co4 Co 0.86399 0.63601 1.00000 1.00000
  Hg1 Hg 0.75000 0.75000 0.50000 1.00000
  Hg2 Hg 0.25000 0.25000 0.50000 1.00000
获取直接链接