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Ho2AlHg4

Alexandria ALEX

Alex-ID: agm006019752 · 空间群: C2/m (#12)

基础信息

化学式
Ho2AlHg4
Alex-ID
agm006019752
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
168.53
ų
晶胞参数 a
5.2138
Å
晶胞参数 b
5.2138
Å
晶胞参数 c
7.7491
Å
α 角
71.66
°
β 角
71.66
°
γ 角
59.11
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2AlHg4
Hg
4.00 · 57.1%
Ho
2.00 · 28.6%
Al
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.1361
eV/atom
形成能
-0.2233
eV/atom
校正后总能量
-15.9092
eV
原始总能量
-15.9092
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
3.2264
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_564_spg166

分解产物

HoAlHg HoHg3

计算时间

2023-08-30 05:01:23

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: agm006019752).

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 agm006019752
data_agm006019752
_cell_length_a     5.21382
_cell_length_b     5.21382
_cell_length_c     7.74909
_cell_angle_alpha  71.66082
_cell_angle_beta   71.66085
_cell_angle_gamma  59.10861
_cell_volume       168.52902
_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
  Hg1 Hg 0.86862 0.86862 0.40142 1.00000
  Hg2 Hg 0.13138 0.13138 0.59858 1.00000
  Hg3 Hg 0.58041 0.58041 0.26651 1.00000
  Hg4 Hg 0.41959 0.41959 0.73349 1.00000
  Ho1 Ho 0.71884 0.71883 0.83480 1.00000
  Ho2 Ho 0.28116 0.28117 0.16520 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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