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Y2HgC

Alexandria ALEX

Alex-ID: agm005671533 · 空间群: Ima2 (#46)

基础信息

化学式
Y2HgC
Alex-ID
agm005671533
元素数
3
位点数
8
空间群
Ima2 (#46)
晶系
orthorhombic
体积
189.33
ų
晶胞参数 a
5.0683
Å
晶胞参数 b
6.7882
Å
晶胞参数 c
6.7882
Å
α 角
64.64
°
β 角
68.08
°
γ 角
68.08
°

组成

元素组成(原子分数)
组成信息
化学式
Y2HgC
Y
4.00 · 50.0%
Hg
2.00 · 25.0%
C
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2153
eV/atom
形成能
-0.1946
eV/atom
校正后总能量
-46.5788
eV
原始总能量
-46.5788
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1333
eV
费米能级态密度
4.0752
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_9062_spg46

分解产物

YHg Y3HgC Y4C5

计算时间

2023-07-11 21:00:56.182277

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: agm005671533).

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 agm005671533
data_agm005671533
_cell_length_a     5.06826
_cell_length_b     6.78821
_cell_length_c     6.78821
_cell_angle_alpha  64.64098
_cell_angle_beta   68.07987
_cell_angle_gamma  68.07986
_cell_volume       189.33206
_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
  Y1 Y 0.44011 0.84778 0.27199 1.00000
  Y2 Y 0.55989 0.22801 0.65222 1.00000
  Y3 Y 0.85405 0.60624 0.68566 1.00000
  Y4 Y 0.14595 0.81434 0.89376 1.00000
  Hg1 Hg 0.83955 0.18035 0.14055 1.00000
  Hg2 Hg 0.16045 0.35945 0.31965 1.00000
  C1 C 0.37340 0.60872 0.64448 1.00000
  C2 C 0.62660 0.85552 0.89128 1.00000
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