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Y2HgSb

Alexandria ALEX

Alex-ID: agm005755097 · 空间群: Cmcm (#63)

基础信息

化学式
Y2HgSb
Alex-ID
agm005755097
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
228.48
ų
晶胞参数 a
4.5643
Å
晶胞参数 b
4.1623
Å
晶胞参数 c
12.2053
Å
α 角
99.82
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y2HgSb
Y
4.00 · 50.0%
Hg
2.00 · 25.0%
Sb
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0507
eV/atom
形成能
-0.7729
eV/atom
校正后总能量
-41.0017
eV
原始总能量
-41.0017
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
3.2618
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_2711_spg63

分解产物

YHg YSb

计算时间

2023-07-13 17:26:18.644291

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: agm005755097).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005755097
data_agm005755097
_cell_length_a     4.56429
_cell_length_b     4.16226
_cell_length_c     12.20534
_cell_angle_alpha  99.81747
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.47865
_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 0.75000 0.68161 0.36322 1.00000
  Y2 Y 0.25000 0.31839 0.63678 1.00000
  Y3 Y 0.75000 0.93519 0.87039 1.00000
  Y4 Y 0.25000 0.06481 0.12961 1.00000
  Hg1 Hg 0.25000 0.45633 0.91265 1.00000
  Hg2 Hg 0.75000 0.54367 0.08735 1.00000
  Sb1 Sb 0.25000 0.18983 0.37966 1.00000
  Sb2 Sb 0.75000 0.81017 0.62034 1.00000
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