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Ru4Se3

Alexandria ALEX

Alex-ID: agm005488378 · 空间群: I4/mmm (#139)

基础信息

化学式
Ru4Se3
Alex-ID
agm005488378
元素数
2
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
117.74
ų
晶胞参数 a
13.4906
Å
晶胞参数 b
13.4906
Å
晶胞参数 c
13.4906
Å
α 角
167.35
°
β 角
167.35
°
γ 角
17.93
°

组成

元素组成(原子分数)
组成信息
化学式
Ru4Se3
Ru
4.00 · 57.1%
Se
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.4135
eV/atom
形成能
0.1427
eV/atom
校正后总能量
-46.5763
eV
原始总能量
-46.5763
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0098
eV
费米能级态密度
6.2780
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4_21_spg139

分解产物

RuSe2 Ru

计算时间

2023-03-18 03:07:19.347102

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: agm005488378).

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 agm005488378
data_agm005488378
_cell_length_a     13.49057
_cell_length_b     13.49057
_cell_length_c     13.49057
_cell_angle_alpha  167.35004
_cell_angle_beta   167.35004
_cell_angle_gamma  17.92646
_cell_volume       117.73977
_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 0.86874 0.86874 0.00000 1.00000
  Ru2 Ru 0.13126 0.13126 0.00000 1.00000
  Ru3 Ru 0.55719 0.55719 0.00000 1.00000
  Ru4 Ru 0.44281 0.44281 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.68344 0.68344 0.00000 1.00000
  Se3 Se 0.31656 0.31656 0.00000 1.00000
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