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Hg2H5Ir2

Alexandria ALEX

Alex-ID: agm006423946 · 空间群: Ima2 (#46)

基础信息

化学式
Hg2H5Ir2
Alex-ID
agm006423946
元素数
3
位点数
18
空间群
Ima2 (#46)
晶系
orthorhombic
体积
201.97
ų
晶胞参数 a
7.0405
Å
晶胞参数 b
7.0405
Å
晶胞参数 c
10.7053
Å
α 角
40.41
°
β 角
40.41
°
γ 角
40.73
°

组成

元素组成(原子分数)
组成信息
化学式
Hg2H5Ir2
Hg
4.00 · 22.2%
H
10.00 · 55.6%
Ir
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1981
eV/atom
形成能
0.1476
eV/atom
校正后总能量
-66.6278
eV
原始总能量
-66.6278
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0078
eV
费米能级态密度
3.6462
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_203_spg46

分解产物

Hg HgH4 Ir

计算时间

2024-02-28 00:23:36.657859

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: agm006423946).

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 agm006423946
data_agm006423946
_cell_length_a     7.04053
_cell_length_b     7.04053
_cell_length_c     10.70533
_cell_angle_alpha  40.40507
_cell_angle_beta   40.40507
_cell_angle_gamma  40.72909
_cell_volume       201.96709
_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 0.64220 0.62632 0.75502 1.00000
  Hg2 Hg 0.37368 0.35780 0.24498 1.00000
  Hg3 Hg 0.37362 0.35731 0.52494 1.00000
  Hg4 Hg 0.64269 0.62638 0.47506 1.00000
  H1 H 0.98810 0.66035 0.76888 1.00000
  H2 H 0.33965 0.01190 0.23112 1.00000
  H3 H 0.33999 0.01254 0.91669 1.00000
  H4 H 0.98746 0.66001 0.08331 1.00000
  H5 H 0.89751 0.08253 0.85321 1.00000
  H6 H 0.91747 0.10249 0.14679 1.00000
  H7 H 0.91746 0.10010 0.33441 1.00000
  H8 H 0.89990 0.08254 0.66559 1.00000
  H9 H 0.32492 0.32201 0.92801 1.00000
  H10 H 0.67799 0.67508 0.07199 1.00000
  Ir1 Ir 0.03207 0.96793 0.00000 1.00000
  Ir2 Ir 0.03234 0.96766 0.50000 1.00000
  Ir3 Ir 0.01956 0.73461 0.87310 1.00000
  Ir4 Ir 0.26539 0.98044 0.12690 1.00000
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