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HgH8PtRh2

Alexandria ALEX

Alex-ID: agm007601005 · 空间群: P-1 (#2)

基础信息

化学式
HgH8PtRh2
Alex-ID
agm007601005
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
110.72
ų
晶胞参数 a
4.6202
Å
晶胞参数 b
4.8964
Å
晶胞参数 c
5.5586
Å
α 角
82.82
°
β 角
76.99
°
γ 角
64.72
°

组成

元素组成(原子分数)
组成信息
化学式
HgH8PtRh2
Hg
1.00 · 8.3%
H
8.00 · 66.7%
Pt
1.00 · 8.3%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0836
eV/atom
形成能
-0.0033
eV/atom
校正后总能量
-47.1088
eV
原始总能量
-47.1088
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0348
eV
费米能级态密度
2.5631
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_757_spg148

分解产物

Hg4Pt HgH4 H3Pt H8Rh3

计算时间

2024-03-05 23:23:53.510447

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: agm007601005).

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 agm007601005
data_agm007601005
_cell_length_a     4.62018
_cell_length_b     4.89640
_cell_length_c     5.55862
_cell_angle_alpha  82.82475
_cell_angle_beta   76.99310
_cell_angle_gamma  64.71506
_cell_volume       110.72490
_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 0.00000 0.50000 0.50000 1.00000
  H1 H 0.40954 0.72717 0.53013 1.00000
  H2 H 0.77525 0.78176 0.10544 1.00000
  H3 H 0.59046 0.27283 0.46987 1.00000
  H4 H 0.19538 0.94392 0.25570 1.00000
  H5 H 0.80462 0.05608 0.74430 1.00000
  H6 H 0.58193 0.27630 0.06817 1.00000
  H7 H 0.41807 0.72370 0.93183 1.00000
  H8 H 0.22475 0.21824 0.89456 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.52710 0.59421 0.23949 1.00000
  Rh2 Rh 0.47290 0.40579 0.76051 1.00000
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