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Y2PuOs3

Alexandria ALEX

Alex-ID: agm034798689 · 空间群: P6_3/mmc (#194)

基础信息

化学式
Y2PuOs3
Alex-ID
agm034798689
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
234.68
ų
晶胞参数 a
5.7010
Å
晶胞参数 b
5.7010
Å
晶胞参数 c
8.3375
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y2PuOs3
Y
4.00 · 33.3%
Pu
2.00 · 16.7%
Os
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0616
eV/atom
形成能
-0.1968
eV/atom
校正后总能量
-124.2562
eV
原始总能量
-124.2562
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
15.0050
总磁矩
6.0012
μB

其他信息

原型 ID

AB2C3_2240_spg63

分解产物

Y2PuOs2 Pu YOs2

计算时间

2025-04-14 14:19:07

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: agm034798689).

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 agm034798689
data_agm034798689
_cell_length_a     5.70105
_cell_length_b     5.70105
_cell_length_c     8.33749
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       234.67952
_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 0.66667 0.33333 0.43593 1.00000
  Y2 Y 0.33333 0.66667 0.56407 1.00000
  Y3 Y 0.33333 0.66667 0.93593 1.00000
  Y4 Y 0.66667 0.33333 0.06407 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.17084 0.34168 0.25000 1.00000
  Os2 Os 0.34168 0.17084 0.75000 1.00000
  Os3 Os 0.82916 0.65832 0.75000 1.00000
  Os4 Os 0.17084 0.82916 0.25000 1.00000
  Os5 Os 0.82916 0.17084 0.75000 1.00000
  Os6 Os 0.65832 0.82916 0.25000 1.00000
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