Rb2BrF5

Alexandria ALEX

Alex-ID: agm005995609 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Rb2BrF5

Alex-ID

agm005995609

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

731.18

Å³

晶胞参数 a

7.7355

晶胞参数 b

8.8411

晶胞参数 c

11.4105

α 角

90.00

β 角

110.45

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb2BrF5

8.00 · 25.0%

4.00 · 12.5%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.0336

eV/atom

形成能

-2.1792

eV/atom

校正后总能量

-112.5761

原始总能量

-112.5761

电子结构

间接带隙

2.7105

直接带隙

2.7421

费米能级态密度

0.0000

总磁矩

0.4024

μB

其他信息

原型 ID

AB2C5_1165_spg14

分解产物

RbBrF4 RbF

计算时间

2023-09-08 15:20:07

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: agm005995609).

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 agm005995609
data_agm005995609
_cell_length_a     7.73550
_cell_length_b     8.84107
_cell_length_c     11.41045
_cell_angle_alpha  90.00000
_cell_angle_beta   110.45015
_cell_angle_gamma  90.00000
_cell_volume       731.18120
_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 0.62462 0.81838 0.99218 1.00000
  Rb2 Rb 0.12462 0.68162 0.99218 1.00000
  Rb3 Rb 0.51257 0.89013 0.34306 1.00000
  Rb4 Rb 0.01257 0.60987 0.34306 1.00000
  Rb5 Rb 0.98743 0.39013 0.65694 1.00000
  Rb6 Rb 0.48743 0.10987 0.65694 1.00000
  Rb7 Rb 0.87538 0.31838 0.00782 1.00000
  Rb8 Rb 0.37538 0.18162 0.00782 1.00000
  Br1 Br 0.46091 0.39749 0.32845 1.00000
  Br2 Br 0.96091 0.10251 0.32845 1.00000
  Br3 Br 0.03909 0.89749 0.67155 1.00000
  Br4 Br 0.53909 0.60251 0.67155 1.00000
  F1 F 0.74741 0.21071 0.22089 1.00000
  F2 F 0.86811 0.59818 0.09686 1.00000
  F3 F 0.24741 0.28929 0.22089 1.00000
  F4 F 0.36811 0.90182 0.09686 1.00000
  F5 F 0.85628 0.91161 0.24837 1.00000
  F6 F 0.05951 0.28592 0.41778 1.00000
  F7 F 0.35628 0.58839 0.24837 1.00000
  F8 F 0.68016 0.50672 0.42803 1.00000
  F9 F 0.55951 0.21408 0.41778 1.00000
  F10 F 0.18016 0.99328 0.42803 1.00000
  F11 F 0.81984 0.00672 0.57197 1.00000
  F12 F 0.44049 0.78592 0.58222 1.00000
  F13 F 0.31984 0.49328 0.57197 1.00000
  F14 F 0.64372 0.41161 0.75163 1.00000
  F15 F 0.94049 0.71408 0.58222 1.00000
  F16 F 0.14372 0.08839 0.75163 1.00000
  F17 F 0.63189 0.09818 0.90314 1.00000
  F18 F 0.75259 0.71071 0.77911 1.00000
  F19 F 0.13189 0.40182 0.90314 1.00000
  F20 F 0.25259 0.78929 0.77911 1.00000

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