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Rb3Zn2HgH9

Alexandria ALEX

Alex-ID: agm006661002 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式
Rb3Zn2HgH9
Alex-ID
agm006661002
元素数
4
位点数
15
空间群
P-3m1 (#164)
晶系
trigonal
体积
197.85
ų
晶胞参数 a
5.7118
Å
晶胞参数 b
5.7118
Å
晶胞参数 c
7.0026
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3Zn2HgH9
H
9.00 · 60.0%
Zn
2.00 · 13.3%
Hg
1.00 · 6.7%
Rb
3.00 · 20.0%

能量与稳定性

凸包上方能量
0.1991
eV/atom
形成能
-0.0363
eV/atom
校正后总能量
-35.5215
eV
原始总能量
-35.5215
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
1.8253
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D9_118_spg164

分解产物

Rb2ZnH4 Hg Zn HgH4

计算时间

2023-12-21 08:57:04

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: agm006661002).

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 agm006661002
data_agm006661002
_cell_length_a     5.71184
_cell_length_b     5.71184
_cell_length_c     7.00265
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       197.85415
_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
  H1 H 0.82186 0.17814 0.68124 1.00000
  H2 H 0.82186 0.64372 0.68124 1.00000
  H3 H 0.35628 0.17814 0.68124 1.00000
  H4 H 0.64372 0.82186 0.31876 1.00000
  H5 H 0.17814 0.35628 0.31876 1.00000
  H6 H 0.17814 0.82186 0.31876 1.00000
  H7 H 0.50000 0.00000 0.00000 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.33333 0.66667 0.16336 1.00000
  Zn2 Zn 0.66667 0.33333 0.83664 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Rb1 Rb 0.33333 0.66667 0.66923 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.66667 0.33333 0.33077 1.00000
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