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RbAc2H7

Alexandria ALEX

Alex-ID: agm006201812 · 空间群: Immm (#71)

基础信息

化学式
RbAc2H7
Alex-ID
agm006201812
元素数
3
位点数
10
空间群
Immm (#71)
晶系
orthorhombic
体积
160.81
ų
晶胞参数 a
5.7011
Å
晶胞参数 b
7.5616
Å
晶胞参数 c
7.5645
Å
α 角
147.58
°
β 角
67.86
°
γ 角
112.15
°

组成

元素组成(原子分数)
组成信息
化学式
RbAc2H7
H
7.00 · 70.0%
Ac
2.00 · 20.0%
Rb
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0439
eV/atom
形成能
-0.5245
eV/atom
校正后总能量
-37.1076
eV
原始总能量
-37.1076
eV

电子结构

间接带隙
2.3331
eV
直接带隙
2.6427
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_355_spg2

分解产物

AcH3 RbH

计算时间

2023-12-02 02:11:38

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: agm006201812).

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 agm006201812
data_agm006201812
_cell_length_a     5.70110
_cell_length_b     7.56163
_cell_length_c     7.56453
_cell_angle_alpha  147.57679
_cell_angle_beta   67.86074
_cell_angle_gamma  112.14811
_cell_volume       160.81295
_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 0.15426 0.03655 0.31496 1.00000
  H2 H 0.79160 0.67479 0.67851 1.00000
  H3 H 0.41615 0.52110 0.83047 1.00000
  H4 H 0.08446 0.19014 0.16294 1.00000
  H5 H 0.47472 0.85502 0.49609 1.00000
  H6 H 0.52998 0.18997 0.16310 1.00000
  H7 H 0.86202 0.52126 0.83030 1.00000
  Ac1 Ac 0.28144 0.66395 0.68880 1.00000
  Ac2 Ac 0.66522 0.04731 0.30460 1.00000
  Rb1 Rb 0.97255 0.35730 0.99839 1.00000
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