RbBiF3

Alexandria ALEX

Alex-ID: agm005507845 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

RbBiF3

Alex-ID

agm005507845

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

240.25

Å³

晶胞参数 a

6.1545

晶胞参数 b

4.8571

晶胞参数 c

8.5147

α 角

103.90

β 角

101.83

γ 角

93.40

组成

元素组成（原子分数）

组成信息

化学式

RbBiF3

2.00 · 20.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.1428

eV/atom

形成能

-2.5905

eV/atom

校正后总能量

-44.1253

原始总能量

-44.1253

电子结构

间接带隙

1.7473

直接带隙

2.2813

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_1786_spg12

分解产物

RbBiF4 Rb2BiF5 Bi

计算时间

2023-03-20 07:08:03.232991

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: agm005507845).

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 agm005507845
data_agm005507845
_cell_length_a     6.15447
_cell_length_b     4.85707
_cell_length_c     8.51470
_cell_angle_alpha  103.89871
_cell_angle_beta   101.83016
_cell_angle_gamma  93.39643
_cell_volume       240.24536
_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 0.45980 0.49395 0.25294 1.00000
  Rb2 Rb 0.04143 0.00475 0.49676 1.00000
  Bi1 Bi 0.87197 0.01978 0.01970 1.00000
  Bi2 Bi 0.62921 0.47942 0.72997 1.00000
  F1 F 0.82540 0.52755 0.54796 1.00000
  F2 F 0.57102 0.26887 0.95468 1.00000
  F3 F 0.92994 0.22989 0.79489 1.00000
  F4 F 0.09803 0.76622 0.16058 1.00000
  F5 F 0.67603 0.97110 0.20177 1.00000
  F6 F 0.40406 0.73387 0.58922 1.00000

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