RbAlI4

Alexandria ALEX

Alex-ID: agm005755367 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

RbAlI4

Alex-ID

agm005755367

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

636.35

Å³

晶胞参数 a

7.7165

晶胞参数 b

7.8002

晶胞参数 c

11.1882

α 角

90.00

β 角

90.00

γ 角

109.10

组成

元素组成（原子分数）

组成信息

化学式

RbAlI4

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0095

eV/atom

形成能

-0.9920

eV/atom

校正后总能量

-33.7316

原始总能量

-33.7316

电子结构

间接带隙

3.4587

直接带隙

3.6785

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_2637_spg11

分解产物

RbAlI4

计算时间

2023-07-27 03:39:57.303237

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: agm005755367).

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

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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 agm005755367
data_agm005755367
_cell_length_a     7.71648
_cell_length_b     7.80022
_cell_length_c     11.18818
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.09997
_cell_volume       636.34637
_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 0.59443 0.72206 0.25000 1.00000
  Rb2 Rb 0.40557 0.27794 0.75000 1.00000
  Al1 Al 0.30644 0.16762 0.25000 1.00000
  Al2 Al 0.69356 0.83238 0.75000 1.00000
  I1 I 0.14206 0.82392 0.25000 1.00000
  I2 I 0.85794 0.17608 0.75000 1.00000
  I3 I 0.65555 0.23023 0.25000 1.00000
  I4 I 0.34445 0.76977 0.75000 1.00000
  I5 I 0.78125 0.67974 0.93275 1.00000
  I6 I 0.21875 0.32026 0.43275 1.00000
  I7 I 0.78125 0.67974 0.56725 1.00000
  I8 I 0.21875 0.32026 0.06725 1.00000

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