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RbSb2H7

Alexandria ALEX

Alex-ID: agm006201672 · 空间群: P1 (#1)

基础信息

化学式
RbSb2H7
Alex-ID
agm006201672
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
179.13
ų
晶胞参数 a
4.7392
Å
晶胞参数 b
6.7046
Å
晶胞参数 c
11.3876
Å
α 角
120.09
°
β 角
43.26
°
γ 角
133.75
°

组成

元素组成(原子分数)
组成信息
化学式
RbSb2H7
H
7.00 · 70.0%
Rb
1.00 · 10.0%
Sb
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1359
eV/atom
形成能
-0.0043
eV/atom
校正后总能量
-31.9331
eV
原始总能量
-31.9331
eV

电子结构

间接带隙
1.1327
eV
直接带隙
1.3597
eV
费米能级态密度
-0.0016
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1438_spg1

分解产物

RbH7 SbH3 RbSb

计算时间

2023-12-02 11:52:26

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: agm006201672).

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 agm006201672
data_agm006201672
_cell_length_a     4.73919
_cell_length_b     6.70457
_cell_length_c     11.38757
_cell_angle_alpha  120.09302
_cell_angle_beta   43.26052
_cell_angle_gamma  133.74897
_cell_volume       179.12507
_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 0.51024 0.95437 0.42863 1.00000
  H2 H 0.71065 0.98383 0.76819 1.00000
  H3 H 0.65127 0.50941 0.58498 1.00000
  H4 H 0.02036 0.95417 0.11950 1.00000
  H5 H 0.02213 0.63272 0.75522 1.00000
  H6 H 0.73144 0.26160 0.27306 1.00000
  H7 H 0.68796 0.41169 0.58035 1.00000
  Rb1 Rb 0.99842 0.45720 0.96856 1.00000
  Sb1 Sb 0.48305 0.98389 0.69707 1.00000
  Sb2 Sb 0.41687 0.90850 0.29261 1.00000
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