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RbTh2H7

Alexandria ALEX

Alex-ID: agm006201838 · 空间群: Cm (#8)

基础信息

化学式
RbTh2H7
Alex-ID
agm006201838
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
139.60
ų
晶胞参数 a
5.3515
Å
晶胞参数 b
3.8168
Å
晶胞参数 c
11.3508
Å
α 角
120.58
°
β 角
76.36
°
γ 角
134.50
°

组成

元素组成(原子分数)
组成信息
化学式
RbTh2H7
H
7.00 · 70.0%
Rb
1.00 · 10.0%
Th
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0768
eV/atom
形成能
-0.4489
eV/atom
校正后总能量
-42.9792
eV
原始总能量
-42.9792
eV

电子结构

间接带隙
0.0683
eV
直接带隙
0.2983
eV
费米能级态密度
0.8308
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_967_spg107

分解产物

Th4H15 ThH3 Rb

计算时间

2023-12-02 10:55:29

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: agm006201838).

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 agm006201838
data_agm006201838
_cell_length_a     5.35150
_cell_length_b     3.81676
_cell_length_c     11.35085
_cell_angle_alpha  120.57923
_cell_angle_beta   76.35676
_cell_angle_gamma  134.49739
_cell_volume       139.59641
_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 0.78656 0.87360 0.48082 1.00000
  H2 H 0.86045 0.63727 0.60088 1.00000
  H3 H 0.43271 0.44068 0.76667 1.00000
  H4 H 0.15247 0.32224 0.20506 1.00000
  H5 H 0.29322 0.87178 0.48099 1.00000
  H6 H 0.65216 0.32240 0.20532 1.00000
  H7 H 0.92983 0.44147 0.76655 1.00000
  Rb1 Rb 0.04297 0.38736 0.98876 1.00000
  Th1 Th 0.36204 0.66807 0.63295 1.00000
  Th2 Th 0.71999 0.09253 0.34017 1.00000
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