Rb4AlH6

Alexandria ALEX

Alex-ID: agm006513751 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式

Rb4AlH6

Alex-ID

agm006513751

元素数

位点数

空间群

R-3c (#167)

晶系

trigonal

体积

481.41

Å³

晶胞参数 a

7.8403

晶胞参数 b

7.8403

晶胞参数 c

7.8403

α 角

88.42

β 角

88.42

γ 角

88.42

组成

元素组成（原子分数）

组成信息

化学式

Rb4AlH6

8.00 · 36.4%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0250

eV/atom

形成能

-0.2355

eV/atom

校正后总能量

-59.2896

原始总能量

-59.2896

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.4618

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C6_227_spg128

分解产物

Rb3Al2H9 Rb RbH

计算时间

2024-02-28 06:14:55.624860

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: agm006513751).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006513751
data_agm006513751
_cell_length_a     7.84030
_cell_length_b     7.84030
_cell_length_c     7.84030
_cell_angle_alpha  88.42452
_cell_angle_beta   88.42452
_cell_angle_gamma  88.42452
_cell_volume       481.40862
_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 0.75000 0.14628 0.35372 1.00000
  Rb2 Rb 0.85372 0.64628 0.25000 1.00000
  Rb3 Rb 0.64628 0.25000 0.85372 1.00000
  Rb4 Rb 0.25000 0.25000 0.25000 1.00000
  Rb5 Rb 0.75000 0.75000 0.75000 1.00000
  Rb6 Rb 0.35372 0.75000 0.14628 1.00000
  Rb7 Rb 0.14628 0.35372 0.75000 1.00000
  Rb8 Rb 0.25000 0.85372 0.64628 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  H1 H 0.55003 0.72089 0.45461 1.00000
  H2 H 0.54539 0.44997 0.27911 1.00000
  H3 H 0.77911 0.94997 0.04539 1.00000
  H4 H 0.27911 0.54539 0.44997 1.00000
  H5 H 0.05003 0.95461 0.22089 1.00000
  H6 H 0.95461 0.22089 0.05003 1.00000
  H7 H 0.04539 0.77911 0.94997 1.00000
  H8 H 0.94997 0.04539 0.77911 1.00000
  H9 H 0.72089 0.45461 0.55003 1.00000
  H10 H 0.22089 0.05003 0.95461 1.00000
  H11 H 0.45461 0.55003 0.72089 1.00000
  H12 H 0.44997 0.27911 0.54539 1.00000

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