RbHg28

Alexandria ALEX

Alex-ID: agm011992012 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

RbHg28

Alex-ID

agm011992012

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

882.50

Å³

晶胞参数 a

9.8441

晶胞参数 b

8.8559

晶胞参数 c

11.5225

α 角

96.51

β 角

108.31

γ 角

107.92

组成

元素组成（原子分数）

组成信息

化学式

RbHg28

1.00 · 3.4%

28.00 · 96.6%

能量与稳定性

凸包上方能量

0.0443

eV/atom

形成能

0.0165

eV/atom

校正后总能量

-10.5950

原始总能量

-10.5950

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.0537

总磁矩

0.0000

μB

其他信息

原型 ID

AB28_2_spg1

分解产物

Rb5Hg19 Hg

计算时间

2024-12-30 20:42:26

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: agm011992012).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm011992012
data_agm011992012
_cell_length_a     9.84411
_cell_length_b     8.85593
_cell_length_c     11.52251
_cell_angle_alpha  96.51376
_cell_angle_beta   108.31045
_cell_angle_gamma  107.92111
_cell_volume       882.49888
_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 0.33782 0.19285 0.98400 1.00000
  Hg1 Hg 0.16968 0.51147 0.03947 1.00000
  Hg2 Hg 0.82790 0.89390 0.19309 1.00000
  Hg3 Hg 0.42273 0.88595 0.17361 1.00000
  Hg4 Hg 0.03103 0.49865 0.26511 1.00000
  Hg5 Hg 0.06051 0.20119 0.44882 1.00000
  Hg6 Hg 0.19276 0.89992 0.32371 1.00000
  Hg7 Hg 0.82030 0.45850 0.52345 1.00000
  Hg8 Hg 0.57377 0.83105 0.68012 1.00000
  Hg9 Hg 0.72988 0.23233 0.78388 1.00000
  Hg10 Hg 0.20391 0.74487 0.83543 1.00000
  Hg11 Hg 0.74206 0.59125 0.75334 1.00000
  Hg12 Hg 0.00719 0.78822 0.01471 1.00000
  Hg13 Hg 0.74647 0.46361 0.02918 1.00000
  Hg14 Hg 0.59941 0.98972 0.95141 1.00000
  Hg15 Hg 0.49140 0.62497 0.97527 1.00000
  Hg16 Hg 0.95939 0.13049 0.01177 1.00000
  Hg17 Hg 0.61405 0.53949 0.26668 1.00000
  Hg18 Hg 0.71905 0.21659 0.24314 1.00000
  Hg19 Hg 0.42732 0.68727 0.39244 1.00000
  Hg20 Hg 0.26150 0.29493 0.27278 1.00000
  Hg21 Hg 0.72753 0.02946 0.48418 1.00000
  Hg22 Hg 0.94393 0.80433 0.46088 1.00000
  Hg23 Hg 0.49164 0.21431 0.49613 1.00000
  Hg24 Hg 0.19210 0.60356 0.56322 1.00000
  Hg25 Hg 0.96034 0.94258 0.73333 1.00000
  Hg26 Hg 0.04851 0.32900 0.73620 1.00000
  Hg27 Hg 0.31418 0.00542 0.66434 1.00000
  Hg28 Hg 0.38362 0.39411 0.70029 1.00000

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