导航

HEAS Data Platform · 材料科学计算数据库

Na4H8Rh

Alexandria ALEX

Alex-ID: agm097744481 · 空间群: Cm (#8)

基础信息

化学式
Na4H8Rh
Alex-ID
agm097744481
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
163.40
ų
晶胞参数 a
3.7913
Å
晶胞参数 b
7.6693
Å
晶胞参数 c
7.7914
Å
α 角
130.34
°
β 角
90.00
°
γ 角
104.28
°

组成

元素组成(原子分数)
组成信息
化学式
Na4H8Rh
Na
4.00 · 30.8%
H
8.00 · 61.5%
Rh
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1097
eV/atom
形成能
-0.2533
eV/atom
校正后总能量
-41.8378
eV
原始总能量
-41.8378
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
1.2804
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1970_spg1

分解产物

NaH7 Na3H6Rh NaH

计算时间

2025-06-21 20:31:13

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: agm097744481).

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 agm097744481
data_agm097744481
_cell_length_a     3.79127
_cell_length_b     7.66926
_cell_length_c     7.79139
_cell_angle_alpha  130.33648
_cell_angle_beta   90.00435
_cell_angle_gamma  104.27510
_cell_volume       163.39645
_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 0.87571 0.98242 0.75345 1.00000
  Na2 Na 0.10931 0.45001 0.25827 1.00000
  Na3 Na 0.67610 0.58321 0.99422 1.00000
  Na4 Na 0.94185 0.11378 0.44177 1.00000
  H1 H 0.33357 0.89720 0.20964 1.00000
  H2 H 0.88678 0.00431 0.07798 1.00000
  H3 H 0.74369 0.71827 0.37086 1.00000
  H4 H 0.47122 0.17364 0.00714 1.00000
  H5 H 0.23599 0.70282 0.85724 1.00000
  H6 H 0.05056 0.33202 0.82201 1.00000
  H7 H 0.51852 0.26838 0.34406 1.00000
  H8 H 0.27061 0.77089 0.78657 1.00000
  Rh1 Rh 0.38609 0.00306 0.07677 1.00000
获取直接链接