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RbBa(H3Au)2

Alexandria ALEX

Alex-ID: agm008024583 · 空间群: C2/c (#15)

基础信息

化学式
RbBa(H3Au)2
Alex-ID
agm008024583
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
319.74
ų
晶胞参数 a
7.0623
Å
晶胞参数 b
7.0623
Å
晶胞参数 c
6.9214
Å
α 角
81.71
°
β 角
81.71
°
γ 角
107.28
°

组成

元素组成(原子分数)
组成信息
化学式
RbBa(H3Au)2
Rb
2.00 · 10.0%
Ba
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
0.0748
eV/atom
形成能
-0.2877
eV/atom
校正后总能量
-63.5213
eV
原始总能量
-63.5213
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.2774
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_557_spg15

分解产物

RbH4Au Ba2(H2Au)3 RbH2Au BaH2

计算时间

2024-05-09 21:44:43.912746

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: agm008024583).

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 agm008024583
data_agm008024583
_cell_length_a     7.06230
_cell_length_b     7.06230
_cell_length_c     6.92143
_cell_angle_alpha  81.71086
_cell_angle_beta   81.71086
_cell_angle_gamma  107.28052
_cell_volume       319.73619
_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 0.94544 0.05456 0.75000 1.00000
  Rb2 Rb 0.05456 0.94544 0.25000 1.00000
  Ba1 Ba 0.35048 0.64952 0.75000 1.00000
  Ba2 Ba 0.64952 0.35048 0.25000 1.00000
  H1 H 0.27607 0.95593 0.88433 1.00000
  H2 H 0.04407 0.72393 0.61567 1.00000
  H3 H 0.72393 0.04407 0.11567 1.00000
  H4 H 0.95593 0.27607 0.38433 1.00000
  H5 H 0.37001 0.29687 0.97592 1.00000
  H6 H 0.70313 0.62999 0.52408 1.00000
  H7 H 0.62999 0.70313 0.02408 1.00000
  H8 H 0.29687 0.37001 0.47592 1.00000
  H9 H 0.58800 0.09978 0.62074 1.00000
  H10 H 0.90022 0.41200 0.87926 1.00000
  H11 H 0.41200 0.90022 0.37926 1.00000
  H12 H 0.09978 0.58800 0.12074 1.00000
  Au1 Au 0.18499 0.47221 0.30442 1.00000
  Au2 Au 0.52779 0.81501 0.19558 1.00000
  Au3 Au 0.81501 0.52779 0.69558 1.00000
  Au4 Au 0.47221 0.18499 0.80442 1.00000
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