Na5(H4Rh)3

Alexandria ALEX

Alex-ID: agm001819783 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Na5(H4Rh)3

Alex-ID

agm001819783

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

781.22

Å³

晶胞参数 a

10.0492

晶胞参数 b

10.0492

晶胞参数 c

10.0492

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Na5(H4Rh)3

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.3600

eV/atom

形成能

-0.0186

eV/atom

校正后总能量

-271.5963

原始总能量

-271.5963

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

16.1160

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

NaH3Rh Na3H6Rh

计算时间

2021-07-23 19:35:34.410285

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: agm001819783).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm001819783
data_agm001819783
_cell_length_a     10.04921
_cell_length_b     10.04921
_cell_length_c     10.04921
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       781.22014
_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
  Rh1 Rh 0.75000 0.37500 0.12500 1.00000
  Rh2 Rh 0.87500 0.75000 0.12500 1.00000
  Rh3 Rh 0.37500 0.75000 0.62500 1.00000
  Rh4 Rh 0.25000 0.12500 0.37500 1.00000
  Rh5 Rh 0.87500 0.12500 0.25000 1.00000
  Rh6 Rh 0.37500 0.62500 0.25000 1.00000
  Rh7 Rh 0.62500 0.37500 0.75000 1.00000
  Rh8 Rh 0.12500 0.87500 0.75000 1.00000
  Rh9 Rh 0.75000 0.87500 0.62500 1.00000
  Rh10 Rh 0.62500 0.25000 0.37500 1.00000
  Rh11 Rh 0.12500 0.25000 0.87500 1.00000
  Rh12 Rh 0.25000 0.62500 0.87500 1.00000
  Na1 Na 0.12500 0.37500 0.25000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.37500 0.25000 0.12500 1.00000
  Na5 Na 0.50000 0.00000 0.50000 1.00000
  Na6 Na 0.50000 0.50000 0.00000 1.00000
  Na7 Na 0.12500 0.75000 0.37500 1.00000
  Na8 Na 0.75000 0.12500 0.87500 1.00000
  Na9 Na 0.75000 0.62500 0.37500 1.00000
  Na10 Na 0.37500 0.12500 0.75000 1.00000
  Na11 Na 0.62500 0.87500 0.25000 1.00000
  Na12 Na 0.50000 0.50000 0.50000 1.00000
  Na13 Na 0.50000 0.00000 0.00000 1.00000
  Na14 Na 0.00000 0.00000 0.50000 1.00000
  Na15 Na 0.25000 0.37500 0.62500 1.00000
  Na16 Na 0.25000 0.87500 0.12500 1.00000
  Na17 Na 0.00000 0.50000 0.50000 1.00000
  Na18 Na 0.87500 0.25000 0.62500 1.00000
  Na19 Na 0.62500 0.75000 0.87500 1.00000
  Na20 Na 0.87500 0.62500 0.75000 1.00000
  H1 H 0.76504 0.15530 0.10011 1.00000
  H2 H 0.33507 0.60011 0.44481 1.00000
  H3 H 0.89989 0.34470 0.23496 1.00000
  H4 H 0.60011 0.26504 0.15530 1.00000
  H5 H 0.60974 0.76504 0.66493 1.00000
  H6 H 0.89989 0.55519 0.16493 1.00000
  H7 H 0.33507 0.73496 0.39026 1.00000
  H8 H 0.05519 0.89026 0.15530 1.00000
  H9 H 0.55519 0.89989 0.66493 1.00000
  H10 H 0.76504 0.60974 0.16493 1.00000
  H11 H 0.73496 0.39989 0.34470 1.00000
  H12 H 0.83507 0.94481 0.10011 1.00000
  H13 H 0.15530 0.76504 0.60011 1.00000
  H14 H 0.34470 0.44481 0.10974 1.00000
  H15 H 0.10974 0.94481 0.34470 1.00000
  H16 H 0.39026 0.15530 0.55519 1.00000
  H17 H 0.10974 0.16493 0.26504 1.00000
  H18 H 0.39989 0.66493 0.05519 1.00000
  H19 H 0.83507 0.89026 0.23496 1.00000
  H20 H 0.15530 0.39026 0.05519 1.00000
  H21 H 0.34470 0.89989 0.73496 1.00000
  H22 H 0.55519 0.65530 0.39026 1.00000
  H23 H 0.94481 0.83507 0.60011 1.00000
  H24 H 0.73496 0.33507 0.89026 1.00000
  H25 H 0.44481 0.34470 0.60974 1.00000
  H26 H 0.05519 0.16493 0.39989 1.00000
  H27 H 0.26504 0.66493 0.10974 1.00000
  H28 H 0.16493 0.10974 0.76504 1.00000
  H29 H 0.65530 0.10011 0.26504 1.00000
  H30 H 0.84470 0.60974 0.94481 1.00000
  H31 H 0.60011 0.33507 0.94481 1.00000
  H32 H 0.60974 0.84470 0.44481 1.00000
  H33 H 0.89026 0.83507 0.73496 1.00000
  H34 H 0.89026 0.05519 0.65530 1.00000
  H35 H 0.84470 0.23496 0.39989 1.00000
  H36 H 0.16493 0.05519 0.89989 1.00000
  H37 H 0.65530 0.55519 0.89026 1.00000
  H38 H 0.44481 0.10011 0.33507 1.00000
  H39 H 0.23496 0.39026 0.83507 1.00000
  H40 H 0.26504 0.60011 0.65530 1.00000
  H41 H 0.94481 0.10974 0.84470 1.00000
  H42 H 0.66493 0.26504 0.60974 1.00000
  H43 H 0.39989 0.73496 0.84470 1.00000
  H44 H 0.10011 0.44481 0.83507 1.00000
  H45 H 0.39026 0.23496 0.33507 1.00000
  H46 H 0.10011 0.65530 0.76504 1.00000
  H47 H 0.66493 0.39989 0.55519 1.00000
  H48 H 0.23496 0.84470 0.89989 1.00000

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