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Rb3SbH4

Alexandria ALEX

Alex-ID: agm003550436 · 空间群: C2/m (#12)

基础信息

化学式
Rb3SbH4
Alex-ID
agm003550436
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
241.28
ų
晶胞参数 a
5.7413
Å
晶胞参数 b
7.1680
Å
晶胞参数 c
8.5545
Å
α 角
130.26
°
β 角
109.61
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3SbH4
Rb
3.00 · 37.5%
Sb
1.00 · 12.5%
H
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0911
eV/atom
形成能
-0.1655
eV/atom
校正后总能量
-21.3084
eV
原始总能量
-21.3084
eV

电子结构

间接带隙
0.1834
eV
直接带隙
0.3346
eV
费米能级态密度
1.4912
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_504_spg12

分解产物

RbH7 Rb2SbH RbH

计算时间

2023-03-28 17:22:14.422392

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: agm003550436).

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 agm003550436
data_agm003550436
_cell_length_a     5.74130
_cell_length_b     7.16804
_cell_length_c     8.55455
_cell_angle_alpha  130.26115
_cell_angle_beta   109.60720
_cell_angle_gamma  90.00000
_cell_volume       241.28438
_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 0.00000 0.50000 0.00000 1.00000
  Rb2 Rb 0.19025 0.26011 0.38050 1.00000
  Rb3 Rb 0.80975 0.73989 0.61950 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  H1 H 0.40333 0.40529 0.80667 1.00000
  H2 H 0.59667 0.59471 0.19333 1.00000
  H3 H 0.60634 0.71663 0.21267 1.00000
  H4 H 0.39366 0.28337 0.78733 1.00000
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