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RbZr2H7

Alexandria ALEX

Alex-ID: agm006201762 · 空间群: Cm (#8)

基础信息

化学式
RbZr2H7
Alex-ID
agm006201762
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
107.29
ų
晶胞参数 a
4.8889
Å
晶胞参数 b
3.5657
Å
晶胞参数 c
10.6310
Å
α 角
120.86
°
β 角
61.38
°
γ 角
136.72
°

组成

元素组成(原子分数)
组成信息
化学式
RbZr2H7
H
7.00 · 70.0%
Rb
1.00 · 10.0%
Zr
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0781
eV/atom
形成能
-0.3810
eV/atom
校正后总能量
-44.5520
eV
原始总能量
-44.5520
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1886
eV
费米能级态密度
1.6876
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1103_spg38

分解产物

RbH7 ZrH2 RbH

计算时间

2023-12-02 15:25:18

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: agm006201762).

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 agm006201762
data_agm006201762
_cell_length_a     4.88892
_cell_length_b     3.56567
_cell_length_c     10.63097
_cell_angle_alpha  120.85770
_cell_angle_beta   61.37960
_cell_angle_gamma  136.72402
_cell_volume       107.28765
_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 0.75805 0.41939 0.47880 1.00000
  H2 H 0.20296 0.14700 0.58750 1.00000
  H3 H 0.62664 0.66618 0.74123 1.00000
  H4 H 0.88635 0.17098 0.21814 1.00000
  H5 H 0.25389 0.48834 0.48450 1.00000
  H6 H 0.37876 0.19515 0.23507 1.00000
  H7 H 0.11909 0.70682 0.75728 1.00000
  Rb1 Rb 0.00153 0.43405 0.98965 1.00000
  Zr1 Zr 0.68480 0.02762 0.62298 1.00000
  Zr2 Zr 0.32032 0.80187 0.35301 1.00000
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