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Rb3(TlSb)4

Alexandria ALEX

Alex-ID: agm005696355 · 空间群: Immm (#71)

基础信息

化学式
Rb3(TlSb)4
Alex-ID
agm005696355
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
445.08
ų
晶胞参数 a
5.2197
Å
晶胞参数 b
5.6547
Å
晶胞参数 c
15.5458
Å
α 角
79.84
°
β 角
80.37
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3(TlSb)4
Rb
3.00 · 27.3%
Tl
4.00 · 36.4%
Sb
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0601
eV/atom
形成能
-0.1854
eV/atom
校正后总能量
-30.8965
eV
原始总能量
-30.8965
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.8764
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_0_spg71

分解产物

RbTlSb RbSb2 Rb3Tl7Sb4

计算时间

2023-07-02 02:04:50.693490

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: agm005696355).

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 agm005696355
data_agm005696355
_cell_length_a     5.21970
_cell_length_b     5.65473
_cell_length_c     15.54576
_cell_angle_alpha  79.83724
_cell_angle_beta   80.37085
_cell_angle_gamma  89.99255
_cell_volume       445.08183
_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 0.14644 0.64781 0.70591 1.00000
  Rb2 Rb 0.85359 0.35222 0.29410 1.00000
  Rb3 Rb 0.00002 0.00002 0.99999 1.00000
  Tl1 Tl 0.58953 0.09221 0.81717 1.00000
  Tl2 Tl 0.25407 0.25445 0.49206 1.00000
  Tl3 Tl 0.74596 0.74556 0.50796 1.00000
  Tl4 Tl 0.41046 0.90781 0.18284 1.00000
  Sb1 Sb 0.54633 0.54734 0.90724 1.00000
  Sb2 Sb 0.45373 0.45272 0.09271 1.00000
  Sb3 Sb 0.30435 0.80316 0.39125 1.00000
  Sb4 Sb 0.69568 0.19685 0.60877 1.00000
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