导航

HEAS Data Platform · 材料科学计算数据库

Rb2TlHgF5

Alexandria ALEX

Alex-ID: agm005152121 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Rb2TlHgF5
Alex-ID
agm005152121
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
390.66
ų
晶胞参数 a
7.5325
Å
晶胞参数 b
7.5325
Å
晶胞参数 c
8.7049
Å
α 角
115.64
°
β 角
115.64
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2TlHgF5
Rb
4.00 · 22.2%
Tl
2.00 · 11.1%
Hg
2.00 · 11.1%
F
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1247
eV/atom
形成能
-2.2533
eV/atom
校正后总能量
-64.0902
eV
原始总能量
-64.0902
eV

电子结构

间接带隙
2.0891
eV
直接带隙
2.1066
eV
费米能级态密度
0.0000
总磁矩
0.1905
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

TlF Rb3TlF6 Hg HgF

计算时间

2023-01-20 22:19:43.629407

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: agm005152121).

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 agm005152121
data_agm005152121
_cell_length_a     7.53245
_cell_length_b     7.53245
_cell_length_c     8.70493
_cell_angle_alpha  115.63613
_cell_angle_beta   115.63613
_cell_angle_gamma  90.00000
_cell_volume       390.65530
_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 0.17140 0.32860 0.00000 1.00000
  Rb2 Rb 0.67140 0.17140 0.00000 1.00000
  Rb3 Rb 0.32860 0.82860 1.00000 1.00000
  Rb4 Rb 0.82860 0.67140 0.00000 1.00000
  Tl1 Tl 0.25000 0.25000 0.50000 1.00000
  Tl2 Tl 0.75000 0.75000 0.50000 1.00000
  Hg1 Hg 0.25000 0.75000 0.50000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  F1 F 0.98878 0.48878 0.29268 1.00000
  F2 F 0.69609 0.19609 0.70732 1.00000
  F3 F 0.01122 0.51122 0.70732 1.00000
  F4 F 0.19609 0.01122 0.70732 1.00000
  F5 F 0.51122 0.69609 0.70732 1.00000
  F6 F 0.80391 0.98878 0.29268 1.00000
  F7 F 0.48878 0.30391 0.29268 1.00000
  F8 F 0.30391 0.80391 0.29268 1.00000
  F9 F 0.50000 0.50000 0.00000 1.00000
  F10 F 0.00000 0.00000 0.00000 1.00000
获取直接链接