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Cs2Rb(H3Pt)2

Alexandria ALEX

Alex-ID: agm006541527 · 空间群: C2/m (#12)

基础信息

化学式
Cs2Rb(H3Pt)2
Alex-ID
agm006541527
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
236.20
ų
晶胞参数 a
7.5182
Å
晶胞参数 b
7.5182
Å
晶胞参数 c
8.3378
Å
α 角
46.37
°
β 角
46.37
°
γ 角
51.04
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2Rb(H3Pt)2
Cs
2.00 · 18.2%
Rb
1.00 · 9.1%
H
6.00 · 54.5%
Pt
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.2148
eV/atom
形成能
-0.2402
eV/atom
校正后总能量
-36.9372
eV
原始总能量
-36.9372
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
3.6639
总磁矩
0.0004
μB

其他信息

原型 ID

AB2C2D6_260_spg166

分解产物

Rb2H4Pt Cs2H4Pt Pt

计算时间

2024-03-04 00:30:27.354777

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: agm006541527).

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 agm006541527
data_agm006541527
_cell_length_a     7.51821
_cell_length_b     7.51821
_cell_length_c     8.33779
_cell_angle_alpha  46.37169
_cell_angle_beta   46.37169
_cell_angle_gamma  51.04316
_cell_volume       236.20394
_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
  Cs1 Cs 0.27524 0.27524 0.23983 1.00000
  Cs2 Cs 0.72476 0.72476 0.76017 1.00000
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  H1 H 0.12956 0.12956 0.80080 1.00000
  H2 H 0.91208 0.24448 0.19961 1.00000
  H3 H 0.75552 0.08792 0.80039 1.00000
  H4 H 0.08792 0.75552 0.80039 1.00000
  H5 H 0.24448 0.91208 0.19961 1.00000
  H6 H 0.87044 0.87044 0.19920 1.00000
  Pt1 Pt 0.95925 0.95925 0.89788 1.00000
  Pt2 Pt 0.04075 0.04075 0.10212 1.00000
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