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RbBaHg14

Alexandria ALEX

Alex-ID: agm005758171 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
RbBaHg14
Alex-ID
agm005758171
元素数
3
位点数
32
空间群
Imma (#74)
晶系
orthorhombic
体积
1,032.78
ų
晶胞参数 a
10.1851
Å
晶胞参数 b
11.3969
Å
晶胞参数 c
11.3969
Å
α 角
88.66
°
β 角
63.46
°
γ 角
63.46
°

组成

元素组成（原子分数）
组成信息
化学式
RbBaHg14
Rb
2.00 · 6.3%
Ba
2.00 · 6.3%
Hg
28.00 · 87.5%

能量与稳定性

凸包上方能量
0.0417
eV/atom
形成能
-0.1105
eV/atom
校正后总能量
-19.4220
eV
原始总能量
-19.4220
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
9.0891
总磁矩
0.0000
μB

其他信息

原型 ID

ABC14_105_spg74

分解产物

BaHg4 Rb5Hg19 Hg

计算时间

2023-07-21 08:32:17.109461

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: agm005758171).

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 agm005758171
data_agm005758171
_cell_length_a     10.18511
_cell_length_b     11.39695
_cell_length_c     11.39694
_cell_angle_alpha  88.66469
_cell_angle_beta   63.45921
_cell_angle_gamma  63.45919
_cell_volume       1032.77992
_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 0.25000 0.45340 0.04660 1.00000
  Rb2 Rb 0.75000 0.54660 0.95340 1.00000
  Ba1 Ba 0.50000 0.00000 0.50000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.63068 0.43591 0.30274 1.00000
  Hg2 Hg 0.36932 0.56409 0.69726 1.00000
  Hg3 Hg 0.13068 0.80274 0.93591 1.00000
  Hg4 Hg 0.86932 0.19726 0.06409 1.00000
  Hg5 Hg 0.09283 0.23906 0.57528 1.00000
  Hg6 Hg 0.90717 0.76094 0.42472 1.00000
  Hg7 Hg 0.59283 0.07528 0.73906 1.00000
  Hg8 Hg 0.40717 0.92472 0.26094 1.00000
  Hg9 Hg 0.12522 0.99769 0.75186 1.00000
  Hg10 Hg 0.87478 0.00231 0.24814 1.00000
  Hg11 Hg 0.62522 0.25186 0.49769 1.00000
  Hg12 Hg 0.37478 0.74814 0.50231 1.00000
  Hg13 Hg 0.76576 0.62484 0.31398 1.00000
  Hg14 Hg 0.70458 0.37516 0.68602 1.00000
  Hg15 Hg 0.26576 0.81398 0.12484 1.00000
  Hg16 Hg 0.20458 0.18602 0.87516 1.00000
  Hg17 Hg 0.23424 0.37516 0.68602 1.00000
  Hg18 Hg 0.29542 0.62484 0.31398 1.00000
  Hg19 Hg 0.73424 0.18602 0.87516 1.00000
  Hg20 Hg 0.79542 0.81398 0.12484 1.00000
  Hg21 Hg 0.45996 0.87432 0.86156 1.00000
  Hg22 Hg 0.19584 0.12568 0.13844 1.00000
  Hg23 Hg 0.95996 0.36156 0.37432 1.00000
  Hg24 Hg 0.69584 0.63844 0.62568 1.00000
  Hg25 Hg 0.54004 0.12568 0.13844 1.00000
  Hg26 Hg 0.80416 0.87432 0.86156 1.00000
  Hg27 Hg 0.04004 0.63844 0.62568 1.00000
  Hg28 Hg 0.30416 0.36156 0.37432 1.00000
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