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RbTl(BrF4)2

Alexandria ALEX

Alex-ID: agm004875474 · 空间群: C2/m (#12)

基础信息

化学式
RbTl(BrF4)2
Alex-ID
agm004875474
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
234.91
ų
晶胞参数 a
6.4562
Å
晶胞参数 b
6.1337
Å
晶胞参数 c
8.0747
Å
α 角
61.92
°
β 角
66.44
°
γ 角
58.24
°

组成

元素组成(原子分数)
组成信息
化学式
RbTl(BrF4)2
Rb
1.00 · 8.3%
Tl
1.00 · 8.3%
Br
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1973
eV/atom
形成能
-1.6499
eV/atom
校正后总能量
-37.8425
eV
原始总能量
-37.8425
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
5.6184
总磁矩
2.0458
μB

其他信息

原型 ID

ABC2D8_542_spg12

分解产物

Tl(BrF4)3 RbBrF4 TlF3 Br

计算时间

2022-12-23 07:32:43.050312

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: agm004875474).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004875474
data_agm004875474
_cell_length_a     6.45624
_cell_length_b     6.13372
_cell_length_c     8.07467
_cell_angle_alpha  61.91948
_cell_angle_beta   66.43535
_cell_angle_gamma  58.24485
_cell_volume       234.91155
_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 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.25436 0.29588 0.19540 1.00000
  Br2 Br 0.74564 0.70412 0.80460 1.00000
  F1 F 0.76318 0.92459 0.54905 1.00000
  F2 F 0.75264 0.42983 0.06489 1.00000
  F3 F 0.23682 0.07541 0.45095 1.00000
  F4 F 0.24736 0.57017 0.93511 1.00000
  F5 F 0.75576 0.81445 0.20603 1.00000
  F6 F 0.24424 0.18555 0.79397 1.00000
  F7 F 0.22376 0.81445 0.20603 1.00000
  F8 F 0.77624 0.18555 0.79397 1.00000
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