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Rb3SbH

Alexandria ALEX

Alex-ID: agm007325501 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Rb3SbH
Alex-ID
agm007325501
元素数
3
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
458.48
ų
晶胞参数 a
4.1925
Å
晶胞参数 b
10.3953
Å
晶胞参数 c
10.6043
Å
α 角
97.23
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3SbH
Rb
6.00 · 60.0%
Sb
2.00 · 20.0%
H
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1427
eV/atom
形成能
-0.1847
eV/atom
校正后总能量
-22.3764
eV
原始总能量
-22.3764
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
9.0141
总磁矩
0.3531
μB

其他信息

原型 ID

ABC3_4874_spg11

分解产物

Rb3Sb Rb2SbH RbH

计算时间

2024-03-16 19:20:18.151546

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: agm007325501).

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 agm007325501
data_agm007325501
_cell_length_a     4.19248
_cell_length_b     10.39530
_cell_length_c     10.60426
_cell_angle_alpha  97.23293
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       458.47838
_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 0.81882 0.43124 1.00000
  Rb2 Rb 0.25000 0.12926 0.90002 1.00000
  Rb3 Rb 0.75000 0.18118 0.56876 1.00000
  Rb4 Rb 0.75000 0.87074 0.09998 1.00000
  Rb5 Rb 0.75000 0.42278 0.24696 1.00000
  Rb6 Rb 0.25000 0.57722 0.75304 1.00000
  Sb1 Sb 0.75000 0.86129 0.73868 1.00000
  Sb2 Sb 0.25000 0.13871 0.26132 1.00000
  H1 H 0.75000 0.68661 0.27116 1.00000
  H2 H 0.25000 0.31339 0.72884 1.00000
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