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Hg2H5Pt4

Alexandria ALEX

Alex-ID: agm005662922 · 空间群: C2/m (#12)

基础信息

化学式
Hg2H5Pt4
Alex-ID
agm005662922
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
138.99
ų
晶胞参数 a
4.5559
Å
晶胞参数 b
8.5616
Å
晶胞参数 c
5.4790
Å
α 角
118.51
°
β 角
65.43
°
γ 角
74.57
°

组成

元素组成(原子分数)
组成信息
化学式
Hg2H5Pt4
Hg
2.00 · 18.2%
H
5.00 · 45.5%
Pt
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0841
eV/atom
形成能
0.0284
eV/atom
校正后总能量
-40.9607
eV
原始总能量
-40.9607
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
3.1719
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_872_spg12

分解产物

H3Pt Pt Hg4Pt

计算时间

2023-06-21 15:28:29.264698

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: agm005662922).

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 agm005662922
data_agm005662922
_cell_length_a     4.55587
_cell_length_b     8.56163
_cell_length_c     5.47897
_cell_angle_alpha  118.50900
_cell_angle_beta   65.43284
_cell_angle_gamma  74.56985
_cell_volume       138.98561
_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 0.32502 0.77225 0.57770 1.00000
  Hg2 Hg 0.67497 0.22775 0.42230 1.00000
  H1 H 0.91892 0.67588 0.00541 1.00000
  H2 H 0.08108 0.32412 0.99459 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
  H4 H 0.39979 0.67588 0.00541 1.00000
  H5 H 0.60021 0.32412 0.99459 1.00000
  Pt1 Pt 0.33060 0.22260 0.11620 1.00000
  Pt2 Pt 0.66940 0.77740 0.88380 1.00000
  Pt3 Pt 0.89853 0.84961 0.35333 1.00000
  Pt4 Pt 0.10147 0.15038 0.64667 1.00000
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