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Na2H7Rh2

Alexandria ALEX

Alex-ID: agm006343602 · 空间群: C2/m (#12)

基础信息

化学式
Na2H7Rh2
Alex-ID
agm006343602
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
151.74
ų
晶胞参数 a
4.7507
Å
晶胞参数 b
4.7507
Å
晶胞参数 c
8.1602
Å
α 角
82.01
°
β 角
82.01
°
γ 角
120.84
°

组成

元素组成(原子分数)
组成信息
化学式
Na2H7Rh2
Na
2.00 · 18.2%
H
7.00 · 63.6%
Rh
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.2435
eV/atom
形成能
-0.0902
eV/atom
校正后总能量
-41.0111
eV
原始总能量
-41.0111
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0907
eV
费米能级态密度
3.7309
总磁矩
0.3405
μB

其他信息

原型 ID

A2B2C7_134_spg12

分解产物

Na(H3Rh)2 NaH3Rh Na3H9Rh2

计算时间

2024-02-24 18:44:35

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: agm006343602).

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 agm006343602
data_agm006343602
_cell_length_a     4.75070
_cell_length_b     4.75070
_cell_length_c     8.16021
_cell_angle_alpha  82.01271
_cell_angle_beta   82.01271
_cell_angle_gamma  120.83677
_cell_volume       151.73983
_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
  Na1 Na 0.85957 0.85957 0.79034 1.00000
  Na2 Na 0.14043 0.14043 0.20966 1.00000
  H1 H 0.05209 0.42327 0.38593 1.00000
  H2 H 0.57673 0.94791 0.61407 1.00000
  H3 H 0.94791 0.57673 0.61407 1.00000
  H4 H 0.42327 0.05209 0.38593 1.00000
  H5 H 0.50000 0.50000 0.00000 1.00000
  H6 H 0.31299 0.31299 0.61312 1.00000
  H7 H 0.68701 0.68701 0.38688 1.00000
  Rh1 Rh 0.33397 0.66603 0.50000 1.00000
  Rh2 Rh 0.66603 0.33397 0.50000 1.00000
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