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RbHg7H12

Alexandria ALEX

Alex-ID: agm007352261 · 空间群: P-1 (#2)

基础信息

化学式
RbHg7H12
Alex-ID
agm007352261
元素数
3
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
391.63
ų
晶胞参数 a
7.4102
Å
晶胞参数 b
8.7226
Å
晶胞参数 c
7.1870
Å
α 角
101.91
°
β 角
101.58
°
γ 角
114.50
°

组成

元素组成(原子分数)
组成信息
化学式
RbHg7H12
Rb
1.00 · 5.0%
Hg
7.00 · 35.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0289
eV/atom
形成能
-0.0658
eV/atom
校正后总能量
-43.6873
eV
原始总能量
-43.6873
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
3.4652
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C12_413_spg2

分解产物

Rb5Hg19 HgH4 Hg

计算时间

2024-07-21 11:26:58.139407

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: agm007352261).

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 agm007352261
data_agm007352261
_cell_length_a     7.41023
_cell_length_b     8.72262
_cell_length_c     7.18698
_cell_angle_alpha  101.90902
_cell_angle_beta   101.58273
_cell_angle_gamma  114.50350
_cell_volume       391.62755
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.45441 0.14206 0.42536 1.00000
  Hg2 Hg 0.33006 0.45414 0.28762 1.00000
  Hg3 Hg 0.17034 0.69946 0.12298 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
  Hg5 Hg 0.82966 0.30054 0.87702 1.00000
  Hg6 Hg 0.66994 0.54586 0.71238 1.00000
  Hg7 Hg 0.54559 0.85794 0.57464 1.00000
  H1 H 0.91074 0.10990 0.41308 1.00000
  H2 H 0.88066 0.50301 0.31010 1.00000
  H3 H 0.02788 0.15459 0.43257 1.00000
  H4 H 0.79671 0.47835 0.36017 1.00000
  H5 H 0.75136 0.71565 0.15790 1.00000
  H6 H 0.70070 0.76478 0.20764 1.00000
  H7 H 0.29930 0.23522 0.79236 1.00000
  H8 H 0.24864 0.28435 0.84210 1.00000
  H9 H 0.20329 0.52165 0.63983 1.00000
  H10 H 0.97212 0.84541 0.56743 1.00000
  H11 H 0.11934 0.49699 0.68990 1.00000
  H12 H 0.08926 0.89010 0.58692 1.00000
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