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RbEr2H7

Alexandria ALEX

Alex-ID: agm006201829 · 空间群: P4/mmm (#123)

基础信息

化学式
RbEr2H7
Alex-ID
agm006201829
元素数
3
位点数
10
空间群
P4/mmm (#123)
晶系
tetragonal
体积
127.45
ų
晶胞参数 a
4.8597
Å
晶胞参数 b
3.4376
Å
晶胞参数 c
11.3136
Å
α 角
107.60
°
β 角
77.59
°
γ 角
134.97
°

组成

元素组成(原子分数)
组成信息
化学式
RbEr2H7
H
7.00 · 70.0%
Rb
1.00 · 10.0%
Er
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1881
eV/atom
形成能
-0.4302
eV/atom
校正后总能量
-37.0733
eV
原始总能量
-37.0733
eV

电子结构

间接带隙
2.9445
eV
直接带隙
3.1970
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1011_spg123

分解产物

ErH3 RbH

计算时间

2023-12-02 07:25:23

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: agm006201829).

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 agm006201829
data_agm006201829
_cell_length_a     4.85973
_cell_length_b     3.43763
_cell_length_c     11.31356
_cell_angle_alpha  107.59585
_cell_angle_beta   77.59273
_cell_angle_gamma  134.97432
_cell_volume       127.44983
_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 0.97014 0.70105 0.34802 1.00000
  H2 H 0.97633 0.01041 0.64561 1.00000
  H3 H 0.47528 0.66568 0.80229 1.00000
  H4 H 0.97064 0.04582 0.19134 1.00000
  H5 H 0.47322 0.85569 0.49682 1.00000
  H6 H 0.47120 0.04581 0.19134 1.00000
  H7 H 0.97586 0.66570 0.80229 1.00000
  Rb1 Rb 0.97322 0.35571 0.99679 1.00000
  Er1 Er 0.47614 0.05186 0.68737 1.00000
  Er2 Er 0.47036 0.65965 0.30628 1.00000
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