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Pd2RuSe2

Alexandria ALEX

Alex-ID: agm002944667 · 空间群: I4/mmm (#139)

基础信息

化学式
Pd2RuSe2
Alex-ID
agm002944667
元素数
3
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
89.16
ų
晶胞参数 a
3.5924
Å
晶胞参数 b
3.5924
Å
晶胞参数 c
7.3614
Å
α 角
75.88
°
β 角
75.88
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pd2RuSe2
Ru
1.00 · 20.0%
Se
2.00 · 40.0%
Pd
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.6997
eV/atom
形成能
0.4271
eV/atom
校正后总能量
-24.5074
eV
原始总能量
-24.5074
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
4.8708
总磁矩
1.1590
μB

其他信息

原型 ID

AB2C2_106_spg139

分解产物

Pd3Se2 RuSe2 Ru

计算时间

2016-12-10 00:12:13

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: agm002944667).

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 agm002944667
data_agm002944667
_cell_length_a     3.59236
_cell_length_b     3.59236
_cell_length_c     7.36144
_cell_angle_alpha  75.87733
_cell_angle_beta   75.87733
_cell_angle_gamma  90.00000
_cell_volume       89.16494
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.39592 0.39592 0.20816 1.00000
  Se2 Se 0.60408 0.60408 0.79184 1.00000
  Pd1 Pd 0.75000 0.25000 0.50000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
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