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RbTlBrF

Alexandria ALEX

Alex-ID: agm005191622 · 空间群: R-3m (#166)

基础信息

化学式
RbTlBrF
Alex-ID
agm005191622
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
287.05
ų
晶胞参数 a
5.4496
Å
晶胞参数 b
5.4496
Å
晶胞参数 c
11.5959
Å
α 角
76.41
°
β 角
76.41
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbTlBrF
Rb
2.00 · 25.0%
Tl
2.00 · 25.0%
Br
2.00 · 25.0%
F
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0570
eV/atom
形成能
-1.8207
eV/atom
校正后总能量
-27.4202
eV
原始总能量
-27.4202
eV

电子结构

间接带隙
3.3817
eV
直接带隙
3.4998
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_1545_spg166

分解产物

TlBr RbF

计算时间

2022-07-10 11:54:43.393585

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: agm005191622).

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 agm005191622
data_agm005191622
_cell_length_a     5.44959
_cell_length_b     5.44959
_cell_length_c     11.59589
_cell_angle_alpha  76.40959
_cell_angle_beta   76.40959
_cell_angle_gamma  60.00000
_cell_volume       287.04953
_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 0.62688 0.62688 0.11936 1.00000
  Rb2 Rb 0.37312 0.37312 0.88064 1.00000
  Tl1 Tl 0.78121 0.78121 0.65638 1.00000
  Tl2 Tl 0.21879 0.21879 0.34362 1.00000
  Br1 Br 0.09909 0.09909 0.70272 1.00000
  Br2 Br 0.90091 0.90091 0.29728 1.00000
  F1 F 0.70701 0.70701 0.87896 1.00000
  F2 F 0.29299 0.29299 0.12104 1.00000
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