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RbTiH6Pb

Alexandria ALEX

Alex-ID: agm007659853 · 空间群: C2 (#5)

基础信息

化学式
RbTiH6Pb
Alex-ID
agm007659853
元素数
4
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
131.72
ų
晶胞参数 a
5.0211
Å
晶胞参数 b
5.0211
Å
晶胞参数 c
5.9667
Å
α 角
92.40
°
β 角
92.40
°
γ 角
118.53
°

组成

元素组成(原子分数)
组成信息
化学式
RbTiH6Pb
Rb
1.00 · 11.1%
Ti
1.00 · 11.1%
H
6.00 · 66.7%
Pb
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.2832
eV/atom
形成能
-0.0072
eV/atom
校正后总能量
-32.0738
eV
原始总能量
-32.0738
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
2.6280
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_124_spg1

分解产物

Rb4Pb9 RbH7 TiH2 Pb

计算时间

2024-02-09 08:33:49

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: agm007659853).

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 agm007659853
data_agm007659853
_cell_length_a     5.02113
_cell_length_b     5.02113
_cell_length_c     5.96671
_cell_angle_alpha  92.39715
_cell_angle_beta   92.39715
_cell_angle_gamma  118.52688
_cell_volume       131.72439
_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 0.99688 0.00312 0.00000 1.00000
  Ti1 Ti 0.67273 0.32727 0.50000 1.00000
  H1 H 0.52519 0.02199 0.27100 1.00000
  H2 H 0.97801 0.47481 0.72900 1.00000
  H3 H 0.38268 0.04062 0.66526 1.00000
  H4 H 0.55113 0.39187 0.76136 1.00000
  H5 H 0.95938 0.61732 0.33474 1.00000
  H6 H 0.60813 0.44887 0.23864 1.00000
  Pb1 Pb 0.35045 0.64955 0.50000 1.00000
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