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Rb2Tl3Pt

Alexandria ALEX

Alex-ID: agm003427835 · 空间群: Fmmm (#69)

基础信息

化学式
Rb2Tl3Pt
Alex-ID
agm003427835
元素数
3
位点数
12
空间群
Fmmm (#69)
晶系
orthorhombic
体积
464.32
ų
晶胞参数 a
7.0741
Å
晶胞参数 b
7.0741
Å
晶胞参数 c
10.5037
Å
α 角
108.95
°
β 角
108.95
°
γ 角
92.04
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2Tl3Pt
Rb
4.00 · 33.3%
Tl
6.00 · 50.0%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0944
eV/atom
形成能
-0.0476
eV/atom
校正后总能量
-30.8155
eV
原始总能量
-30.8155
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0610
eV
费米能级态密度
6.3246
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_981_spg69

分解产物

RbTl2Pt Rb8Tl11 RbPt2

计算时间

2022-02-14 01:01:13.170710

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: agm003427835).

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 agm003427835
data_agm003427835
_cell_length_a     7.07410
_cell_length_b     7.07410
_cell_length_c     10.50373
_cell_angle_alpha  108.94921
_cell_angle_beta   108.94921
_cell_angle_gamma  92.04431
_cell_volume       464.32124
_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 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.77779 0.22221 0.00000 1.00000
  Rb3 Rb 0.25000 0.75000 0.50000 1.00000
  Rb4 Rb 0.22221 0.77779 0.00000 1.00000
  Tl1 Tl 0.79812 0.79812 0.17461 1.00000
  Tl2 Tl 0.62351 0.62351 0.82539 1.00000
  Tl3 Tl 0.20188 0.20188 0.82539 1.00000
  Tl4 Tl 0.37649 0.37649 0.17461 1.00000
  Tl5 Tl 0.17169 0.17169 0.34338 1.00000
  Tl6 Tl 0.82831 0.82831 0.65662 1.00000
  Pt1 Pt 0.68157 0.68157 0.36315 1.00000
  Pt2 Pt 0.31843 0.31843 0.63685 1.00000
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