Rb6Al3I14

Alexandria ALEX

Alex-ID: agm005713645 · 空间群: P3 (#143)

Alexandria Database API

基础信息

化学式

Rb6Al3I14

Alex-ID

agm005713645

元素数

位点数

空间群

P3 (#143)

晶系

trigonal

体积

1,129.50

Å³

晶胞参数 a

7.1672

晶胞参数 b

13.4897

晶胞参数 c

13.4897

α 角

120.00

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

Rb6Al3I14

6.00 · 26.1%

3.00 · 13.0%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.0715

eV/atom

形成能

-1.0598

eV/atom

校正后总能量

-63.1185

原始总能量

-63.1185

电子结构

间接带隙

0.2513

直接带隙

0.3729

费米能级态密度

2.3051

总磁矩

1.0333

μB

其他信息

原型 ID

A3B6C14_1_spg143

分解产物

RbAlI4 Al RbI

计算时间

2023-06-30 01:09:56.061924

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: agm005713645).

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 agm005713645
data_agm005713645
_cell_length_a     7.16720
_cell_length_b     13.48974
_cell_length_c     13.48974
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00002
_cell_volume       1129.50276
_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 0.23446 0.78578 0.10971 1.00000
  Rb2 Rb 0.23446 0.89029 0.67607 1.00000
  Rb3 Rb 0.23446 0.32393 0.21422 1.00000
  Rb4 Rb 0.76188 0.54529 0.55612 1.00000
  Rb5 Rb 0.76188 0.44388 0.98918 1.00000
  Rb6 Rb 0.76188 0.01082 0.45471 1.00000
  Al1 Al 0.82993 0.00000 1.00000 1.00000
  Al2 Al 0.35025 0.33333 0.66667 1.00000
  Al3 Al 0.49111 0.66667 0.33333 1.00000
  I1 I 0.95499 0.07548 0.20456 1.00000
  I2 I 0.95499 0.79544 0.87092 1.00000
  I3 I 0.95499 0.12908 0.92452 1.00000
  I4 I 0.47210 0.25657 0.46150 1.00000
  I5 I 0.47210 0.53850 0.79507 1.00000
  I6 I 0.47210 0.20493 0.74343 1.00000
  I7 I 0.47341 0.00000 1.00000 1.00000
  I8 I 0.99210 0.33333 0.66667 1.00000
  I9 I 0.71543 0.74269 0.19168 1.00000
  I10 I 0.71543 0.80832 0.55100 1.00000
  I11 I 0.71543 0.44900 0.25731 1.00000
  I12 I 0.26319 0.59056 0.47829 1.00000
  I13 I 0.26319 0.52171 0.11227 1.00000
  I14 I 0.26319 0.88773 0.40944 1.00000

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