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Y5PtSe4

Alexandria ALEX

Alex-ID: agm006087134 · 空间群: I4/mmm (#139)

基础信息

化学式
Y5PtSe4
Alex-ID
agm006087134
元素数
3
位点数
10
空间群
I4/mmm (#139)
晶系
tetragonal
体积
243.97
ų
晶胞参数 a
4.0788
Å
晶胞参数 b
4.0788
Å
晶胞参数 c
14.9458
Å
α 角
97.84
°
β 角
97.84
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y5PtSe4
Y
5.00 · 50.0%
Pt
1.00 · 10.0%
Se
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0425
eV/atom
形成能
-1.6457
eV/atom
校正后总能量
-68.8232
eV
原始总能量
-68.8232
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
5.4887
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_28_spg139

分解产物

Y6PtSe5 YPt

计算时间

2023-10-18 02:33:59

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: agm006087134).

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 agm006087134
data_agm006087134
_cell_length_a     4.07878
_cell_length_b     4.07878
_cell_length_c     14.94578
_cell_angle_alpha  97.84262
_cell_angle_beta   97.84262
_cell_angle_gamma  90.00000
_cell_volume       243.97105
_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
  Y1 Y 0.09744 0.09744 0.19489 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.90256 0.90256 0.80511 1.00000
  Y4 Y 0.29647 0.29647 0.59293 1.00000
  Y5 Y 0.70353 0.70353 0.40707 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.39584 0.39584 0.79167 1.00000
  Se2 Se 0.80259 0.80259 0.60518 1.00000
  Se3 Se 0.19741 0.19741 0.39482 1.00000
  Se4 Se 0.60416 0.60416 0.20833 1.00000
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