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Rb2GaH7

Alexandria ALEX

Alex-ID: agm006200929 · 空间群: R3m (#160)

基础信息

化学式
Rb2GaH7
Alex-ID
agm006200929
元素数
3
位点数
10
空间群
R3m (#160)
晶系
trigonal
体积
164.62
ų
晶胞参数 a
5.0524
Å
晶胞参数 b
5.0378
Å
晶胞参数 c
8.0086
Å
α 角
108.14
°
β 角
90.01
°
γ 角
120.05
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2GaH7
H
7.00 · 70.0%
Ga
1.00 · 10.0%
Rb
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0347
eV/atom
形成能
-0.2035
eV/atom
校正后总能量
-29.6773
eV
原始总能量
-29.6773
eV

电子结构

间接带隙
3.3646
eV
直接带隙
3.4855
eV
费米能级态密度
0.0000
总磁矩
-0.0457
μB

其他信息

原型 ID

AB2C7_696_spg12

分解产物

RbH7 RbGaH4 RbH

计算时间

2024-02-07 11:21:24

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: agm006200929).

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 agm006200929
data_agm006200929
_cell_length_a     5.05236
_cell_length_b     5.03780
_cell_length_c     8.00865
_cell_angle_alpha  108.14175
_cell_angle_beta   90.00727
_cell_angle_gamma  120.05379
_cell_volume       164.62051
_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 0.14735 0.85331 0.10430 1.00000
  H2 H 0.57633 0.71053 0.89925 1.00000
  H3 H 0.54094 0.64094 0.79596 1.00000
  H4 H 0.14592 0.33533 0.10250 1.00000
  H5 H 0.44930 0.46210 0.53170 1.00000
  H6 H 0.63091 0.33576 0.10270 1.00000
  H7 H 0.88147 0.32193 0.81782 1.00000
  Ga1 Ga 0.95201 0.46292 0.03387 1.00000
  Rb1 Rb 0.19101 0.94053 0.74536 1.00000
  Rb2 Rb 0.71715 0.99404 0.33471 1.00000
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