导航

HEAS Data Platform · 材料科学计算数据库

Pt5RhSe12

Alexandria ALEX

Alex-ID: agm067375445 · 空间群: C2/m (#12)

基础信息

化学式
Pt5RhSe12
Alex-ID
agm067375445
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
408.85
ų
晶胞参数 a
6.5388
Å
晶胞参数 b
6.5388
Å
晶胞参数 c
11.0620
Å
α 角
89.69
°
β 角
90.31
°
γ 角
59.83
°

组成

元素组成(原子分数)
组成信息
化学式
Pt5RhSe12
Pt
5.00 · 27.8%
Rh
1.00 · 5.6%
Se
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0192
eV/atom
形成能
-0.3706
eV/atom
校正后总能量
-86.3501
eV
原始总能量
-86.3501
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
5.5077
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C12_2_spg12

分解产物

RhSe2 PtSe2

计算时间

2024-12-09 15:42:42

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: agm067375445).

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 agm067375445
data_agm067375445
_cell_length_a     6.53876
_cell_length_b     6.53876
_cell_length_c     11.06201
_cell_angle_alpha  89.69290
_cell_angle_beta   90.30710
_cell_angle_gamma  59.82548
_cell_volume       408.84943
_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
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.16668 0.16668 0.00000 1.00000
  Pt3 Pt 0.83332 0.83332 0.00000 1.00000
  Pt4 Pt 0.66661 0.66661 0.50000 1.00000
  Pt5 Pt 0.33339 0.33339 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.16928 0.83072 0.11758 1.00000
  Se2 Se 0.83072 0.16928 0.88242 1.00000
  Se3 Se 0.33265 0.66735 0.61586 1.00000
  Se4 Se 0.66735 0.33265 0.38414 1.00000
  Se5 Se 0.00172 0.32876 0.61552 1.00000
  Se6 Se 0.32876 0.00172 0.38448 1.00000
  Se7 Se 0.67124 0.99828 0.61552 1.00000
  Se8 Se 0.99828 0.67124 0.38448 1.00000
  Se9 Se 0.16438 0.50244 0.88228 1.00000
  Se10 Se 0.49756 0.83562 0.88228 1.00000
  Se11 Se 0.50244 0.16438 0.11772 1.00000
  Se12 Se 0.83562 0.49756 0.11772 1.00000
获取直接链接