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RbTb2H7

Alexandria ALEX

Alex-ID: agm006201862 · 空间群: P3m1 (#156)

基础信息

化学式
RbTb2H7
Alex-ID
agm006201862
元素数
3
位点数
10
空间群
P3m1 (#156)
晶系
trigonal
体积
123.84
ų
晶胞参数 a
3.7249
Å
晶胞参数 b
3.7245
Å
晶胞参数 c
12.7076
Å
α 角
106.96
°
β 角
54.22
°
γ 角
120.02
°

组成

元素组成(原子分数)
组成信息
化学式
RbTb2H7
H
7.00 · 70.0%
Tb
2.00 · 20.0%
Rb
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0860
eV/atom
形成能
-0.5266
eV/atom
校正后总能量
-38.1761
eV
原始总能量
-38.1761
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.8358
eV
费米能级态密度
0.3386
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_23_spg1

分解产物

TbH3 RbH

计算时间

2023-12-02 12:25:59

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: agm006201862).

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 agm006201862
data_agm006201862
_cell_length_a     3.72489
_cell_length_b     3.72446
_cell_length_c     12.70763
_cell_angle_alpha  106.95614
_cell_angle_beta   54.21880
_cell_angle_gamma  120.01531
_cell_volume       123.84047
_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 0.92784 0.70605 0.39419 1.00000
  H2 H 0.95094 0.03856 0.71670 1.00000
  H3 H 0.78374 0.37207 0.63345 1.00000
  H4 H 0.35176 0.70607 0.18154 1.00000
  H5 H 0.35086 0.03976 0.51671 1.00000
  H6 H 0.46163 0.37330 0.29407 1.00000
  H7 H 0.04720 0.70478 0.83505 1.00000
  Tb1 Tb 0.45874 0.70528 0.62927 1.00000
  Tb2 Tb 0.76480 0.04020 0.30926 1.00000
  Rb1 Rb 0.13487 0.37132 0.95792 1.00000
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