导航

HEAS Data Platform · 材料科学计算数据库

RbGa2H7

Alexandria ALEX

Alex-ID: agm006200932 · 空间群: R-3m (#166)

基础信息

化学式
RbGa2H7
Alex-ID
agm006200932
元素数
3
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
168.80
ų
晶胞参数 a
7.5172
Å
晶胞参数 b
7.5193
Å
晶胞参数 c
5.5189
Å
α 角
132.51
°
β 角
47.42
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbGa2H7
H
7.00 · 70.0%
Ga
2.00 · 20.0%
Rb
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0520
eV/atom
形成能
-0.1334
eV/atom
校正后总能量
-31.0386
eV
原始总能量
-31.0386
eV

电子结构

间接带隙
4.1394
eV
直接带隙
4.4494
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_800_spg166

分解产物

RbGaH6 GaH6 Ga

计算时间

2024-01-01 04:47:35

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: agm006200932).

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 agm006200932
data_agm006200932
_cell_length_a     7.51716
_cell_length_b     7.51931
_cell_length_c     5.51887
_cell_angle_alpha  132.50865
_cell_angle_beta   47.42161
_cell_angle_gamma  120.00376
_cell_volume       168.80283
_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 0.15463 0.82318 0.10310 1.00000
  H2 H 0.79102 0.88947 0.89308 1.00000
  H3 H 0.44010 0.53817 0.89259 1.00000
  H4 H 0.15640 0.17224 0.09763 1.00000
  H5 H 0.47339 0.85473 0.49681 1.00000
  H6 H 0.50619 0.17369 0.10143 1.00000
  H7 H 0.79094 0.53858 0.89318 1.00000
  Ga1 Ga 0.31122 0.01745 0.98406 1.00000
  Ga2 Ga 0.63528 0.69400 0.00951 1.00000
  Rb1 Rb 0.97321 0.35588 0.99678 1.00000
获取直接链接