导航

HEAS Data Platform · 材料科学计算数据库

SmY2Hg3

Alexandria ALEX

Alex-ID: agm005709775 · 空间群: Cmmm (#65)

基础信息

化学式
SmY2Hg3
Alex-ID
agm005709775
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
316.80
ų
晶胞参数 a
5.2757
Å
晶胞参数 b
8.3662
Å
晶胞参数 c
7.5634
Å
α 角
90.00
°
β 角
90.00
°
γ 角
71.62
°

组成

元素组成(原子分数)
组成信息
化学式
SmY2Hg3
Sm
2.00 · 16.7%
Y
4.00 · 33.3%
Hg
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0018
eV/atom
形成能
-0.4657
eV/atom
校正后总能量
-43.0536
eV
原始总能量
-43.0536
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
12.9648
总磁矩
0.9548
μB

其他信息

原型 ID

AB2C3_2157_spg65

分解产物

SmY4Hg5 SmHg

计算时间

2023-08-25 08:35:49.495218

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: agm005709775).

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 agm005709775
data_agm005709775
_cell_length_a     5.27568
_cell_length_b     8.36623
_cell_length_c     7.56343
_cell_angle_alpha  90.00007
_cell_angle_beta   90.00023
_cell_angle_gamma  71.62131
_cell_volume       316.80367
_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
  Sm1 Sm 0.33403 0.33195 0.00000 1.00000
  Sm2 Sm 0.66597 0.66805 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.33209 0.33581 0.50000 1.00000
  Y4 Y 0.66791 0.66419 0.50000 1.00000
  Hg1 Hg 0.83508 0.32985 0.74295 1.00000
  Hg2 Hg 0.50000 0.00000 0.25683 1.00000
  Hg3 Hg 0.16492 0.67015 0.25705 1.00000
  Hg4 Hg 0.83508 0.32985 0.25705 1.00000
  Hg5 Hg 0.16492 0.67015 0.74295 1.00000
  Hg6 Hg 0.50000 0.00000 0.74317 1.00000
获取直接链接