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RbNa2H7

Alexandria ALEX

Alex-ID: agm006201633 · 空间群: P-1 (#2)

基础信息

化学式
RbNa2H7
Alex-ID
agm006201633
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
142.32
ų
晶胞参数 a
4.7517
Å
晶胞参数 b
4.7148
Å
晶胞参数 c
11.7504
Å
α 角
125.80
°
β 角
67.85
°
γ 角
137.91
°

组成

元素组成(原子分数)
组成信息
化学式
RbNa2H7
H
7.00 · 70.0%
Rb
1.00 · 10.0%
Na
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0741
eV/atom
形成能
-0.1199
eV/atom
校正后总能量
-27.4825
eV
原始总能量
-27.4825
eV

电子结构

间接带隙
2.3859
eV
直接带隙
2.4123
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_804_spg12

分解产物

RbH7 NaH RbH

计算时间

2024-02-07 05:34:35

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: agm006201633).

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 agm006201633
data_agm006201633
_cell_length_a     4.75175
_cell_length_b     4.71485
_cell_length_c     11.75036
_cell_angle_alpha  125.79746
_cell_angle_beta   67.85010
_cell_angle_gamma  137.91344
_cell_volume       142.32284
_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 0.29053 0.97727 0.33052 1.00000
  H2 H 0.65543 0.73412 0.66343 1.00000
  H3 H 0.55849 0.47293 0.61408 1.00000
  H4 H 0.32479 0.34483 0.16705 1.00000
  H5 H 0.47325 0.85574 0.49674 1.00000
  H6 H 0.38761 0.23855 0.37977 1.00000
  H7 H 0.62214 0.36663 0.82644 1.00000
  Rb1 Rb 0.97344 0.35570 0.99674 1.00000
  Na1 Na 0.07205 0.59302 0.66546 1.00000
  Na2 Na 0.87467 0.11862 0.32794 1.00000
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