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Al2NiHgH6

Alexandria ALEX

Alex-ID: agm007704331 · 空间群: C2/c (#15)

基础信息

化学式
Al2NiHgH6
Alex-ID
agm007704331
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
213.49
ų
晶胞参数 a
6.9237
Å
晶胞参数 b
6.9237
Å
晶胞参数 c
4.5795
Å
α 角
87.91
°
β 角
87.91
°
γ 角
76.79
°

组成

元素组成(原子分数)
组成信息
化学式
Al2NiHgH6
Al
4.00 · 20.0%
Ni
2.00 · 10.0%
Hg
2.00 · 10.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1884
eV/atom
形成能
-0.0259
eV/atom
校正后总能量
-66.6673
eV
原始总能量
-66.6673
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1077
eV
费米能级态密度
1.4989
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_621_spg15

分解产物

Al4Ni3 AlH3 HgH4

计算时间

2024-02-09 12:47:57

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: agm007704331).

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 agm007704331
data_agm007704331
_cell_length_a     6.92373
_cell_length_b     6.92373
_cell_length_c     4.57950
_cell_angle_alpha  87.91291
_cell_angle_beta   87.91291
_cell_angle_gamma  76.78679
_cell_volume       213.48964
_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
  Al1 Al 0.80829 0.58329 0.95910 1.00000
  Al2 Al 0.41671 0.19171 0.54090 1.00000
  Al3 Al 0.19171 0.41671 0.04090 1.00000
  Al4 Al 0.58329 0.80829 0.45910 1.00000
  Ni1 Ni 0.45388 0.54612 0.25000 1.00000
  Ni2 Ni 0.54612 0.45388 0.75000 1.00000
  Hg1 Hg 0.13298 0.86702 0.25000 1.00000
  Hg2 Hg 0.86702 0.13298 0.75000 1.00000
  H1 H 0.58238 0.03860 0.29222 1.00000
  H2 H 0.96140 0.41762 0.20778 1.00000
  H3 H 0.41762 0.96140 0.70778 1.00000
  H4 H 0.03860 0.58238 0.79222 1.00000
  H5 H 0.80036 0.75792 0.20738 1.00000
  H6 H 0.24208 0.19964 0.29262 1.00000
  H7 H 0.19964 0.24208 0.79262 1.00000
  H8 H 0.75792 0.80036 0.70738 1.00000
  H9 H 0.65892 0.48544 0.44545 1.00000
  H10 H 0.51456 0.34108 0.05455 1.00000
  H11 H 0.34108 0.51456 0.55455 1.00000
  H12 H 0.48544 0.65892 0.94545 1.00000
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