RbAl(H2N)4

Alexandria ALEX

Alex-ID: agm006779337 · 空间群: P4/n (#85)

Alexandria Database API

基础信息

化学式

RbAl(H2N)4

Alex-ID

agm006779337

元素数

位点数

空间群

P4/n (#85)

晶系

tetragonal

体积

300.05

Å³

晶胞参数 a

7.3639

晶胞参数 b

7.3639

晶胞参数 c

5.5332

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

RbAl(H2N)4

2.00 · 7.1%

16.00 · 57.1%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6978

eV/atom

校正后总能量

-144.4193

原始总能量

-144.4192

电子结构

间接带隙

2.9558

直接带隙

2.9668

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D8_0_spg85

分解产物

RbAl(H2N)4

计算时间

2024-01-28 16:07:04.116897

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: agm006779337).

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 agm006779337
data_agm006779337
_cell_length_a     7.36388
_cell_length_b     7.36388
_cell_length_c     5.53319
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.04665
_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
  Rb1 Rb 0.00000 0.50000 0.23751 1.00000
  Rb2 Rb 0.50000 0.00000 0.76249 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  H1 H 0.46036 0.32239 0.38378 1.00000
  H2 H 0.53964 0.67761 0.38378 1.00000
  H3 H 0.82239 0.03964 0.38378 1.00000
  H4 H 0.17761 0.96036 0.38378 1.00000
  H5 H 0.03964 0.17761 0.61622 1.00000
  H6 H 0.96036 0.82239 0.61622 1.00000
  H7 H 0.67761 0.46036 0.61622 1.00000
  H8 H 0.32239 0.53964 0.61622 1.00000
  H9 H 0.33064 0.21798 0.18481 1.00000
  H10 H 0.66936 0.78202 0.18481 1.00000
  H11 H 0.71798 0.16936 0.18481 1.00000
  H12 H 0.28202 0.83064 0.18481 1.00000
  H13 H 0.16936 0.28202 0.81519 1.00000
  H14 H 0.83064 0.71798 0.81519 1.00000
  H15 H 0.78202 0.33064 0.81519 1.00000
  H16 H 0.21798 0.66936 0.81519 1.00000
  N1 N 0.39958 0.33547 0.21887 1.00000
  N2 N 0.60042 0.66453 0.21887 1.00000
  N3 N 0.83547 0.10042 0.21887 1.00000
  N4 N 0.16453 0.89958 0.21887 1.00000
  N5 N 0.10042 0.16453 0.78113 1.00000
  N6 N 0.89958 0.83547 0.78113 1.00000
  N7 N 0.66453 0.39958 0.78113 1.00000
  N8 N 0.33547 0.60042 0.78113 1.00000

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