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RbIn(H3Au)2

Alexandria ALEX

Alex-ID: agm008024120 · 空间群: C2/c (#15)

基础信息

化学式
RbIn(H3Au)2
Alex-ID
agm008024120
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
331.65
ų
晶胞参数 a
8.8552
Å
晶胞参数 b
8.8552
Å
晶胞参数 c
5.3741
Å
α 角
98.23
°
β 角
98.23
°
γ 角
124.24
°

组成

元素组成(原子分数)
组成信息
化学式
RbIn(H3Au)2
Rb
2.00 · 10.0%
In
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1581
eV/atom
形成能
-0.0461
eV/atom
校正后总能量
-60.3818
eV
原始总能量
-60.3818
eV

电子结构

间接带隙
1.4102
eV
直接带隙
1.6919
eV
费米能级态密度
-0.0003
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1201_spg15

分解产物

RbH6Au InAu

计算时间

2024-02-09 06:28:25

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: agm008024120).

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 agm008024120
data_agm008024120
_cell_length_a     8.85521
_cell_length_b     8.85521
_cell_length_c     5.37410
_cell_angle_alpha  98.23419
_cell_angle_beta   98.23419
_cell_angle_gamma  124.23545
_cell_volume       331.65246
_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 0.15363 0.84637 0.25000 1.00000
  Rb2 Rb 0.84637 0.15363 0.75000 1.00000
  In1 In 0.66010 0.33990 0.25000 1.00000
  In2 In 0.33990 0.66010 0.75000 1.00000
  H1 H 0.82436 0.84760 0.42041 1.00000
  H2 H 0.15240 0.17564 0.07959 1.00000
  H3 H 0.17564 0.15240 0.57959 1.00000
  H4 H 0.84760 0.82436 0.92041 1.00000
  H5 H 0.47475 0.70886 0.15472 1.00000
  H6 H 0.29114 0.52525 0.34528 1.00000
  H7 H 0.52525 0.29114 0.84528 1.00000
  H8 H 0.70886 0.47475 0.65472 1.00000
  H9 H 0.41865 0.87137 0.65260 1.00000
  H10 H 0.12863 0.58135 0.84740 1.00000
  H11 H 0.58135 0.12863 0.34740 1.00000
  H12 H 0.87137 0.41865 0.15260 1.00000
  Au1 Au 0.66711 0.75552 0.07069 1.00000
  Au2 Au 0.24448 0.33289 0.42931 1.00000
  Au3 Au 0.33289 0.24448 0.92931 1.00000
  Au4 Au 0.75552 0.66711 0.57069 1.00000
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