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Rb2TlW

Alexandria ALEX

Alex-ID: agm002879080 · 空间群: I-42d (#122)

基础信息

化学式
Rb2TlW
Alex-ID
agm002879080
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
242.84
ų
晶胞参数 a
4.3541
Å
晶胞参数 b
4.3541
Å
晶胞参数 c
13.1744
Å
α 角
80.49
°
β 角
80.49
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2TlW
Tl
2.00 · 25.0%
Rb
4.00 · 50.0%
W
2.00 · 25.0%

能量与稳定性

凸包上方能量
1.6384
eV/atom
形成能
1.5831
eV/atom
校正后总能量
-21.8442
eV
原始总能量
-21.8442
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0398
eV
费米能级态密度
4.2392
总磁矩
2.1294
μB

其他信息

原型 ID

ABC2_234_spg122

分解产物

Rb8Tl11 Rb W

计算时间

2016-12-20 19:19:28

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: agm002879080).

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 agm002879080
data_agm002879080
_cell_length_a     4.35409
_cell_length_b     4.35409
_cell_length_c     13.17436
_cell_angle_alpha  80.48833
_cell_angle_beta   80.48833
_cell_angle_gamma  90.00000
_cell_volume       242.84487
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Rb1 Rb 0.62385 0.12500 0.25000 1.00000
  Rb2 Rb 0.12615 0.62500 0.25000 1.00000
  Rb3 Rb 0.37500 0.37615 0.75000 1.00000
  Rb4 Rb 0.87500 0.87385 0.75000 1.00000
  W1 W 0.50000 0.50000 0.00000 1.00000
  W2 W 0.25000 0.75000 0.50000 1.00000
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