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Pu2SnO

Alexandria ALEX

Alex-ID: agm005806424 · 空间群: Cccm (#66)

基础信息

化学式
Pu2SnO
Alex-ID
agm005806424
元素数
3
位点数
8
空间群
Cccm (#66)
晶系
orthorhombic
体积
189.16
ų
晶胞参数 a
5.2623
Å
晶胞参数 b
5.5647
Å
晶胞参数 c
6.9752
Å
α 角
90.01
°
β 角
112.16
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2SnO
Pu
4.00 · 50.0%
Sn
2.00 · 25.0%
O
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0636
eV/atom
形成能
-1.5813
eV/atom
校正后总能量
-87.9000
eV
原始总能量
-86.4954
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
25.1579
总磁矩
22.4124
μB

其他信息

原型 ID

ABC2_1157_spg66

分解产物

Pu2Sn Pu2O3 PuSn

计算时间

2023-07-14 17:23:10.527619

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: agm005806424).

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 agm005806424
data_agm005806424
_cell_length_a     5.26226
_cell_length_b     5.56471
_cell_length_c     6.97517
_cell_angle_alpha  90.00883
_cell_angle_beta   112.16383
_cell_angle_gamma  89.99981
_cell_volume       189.16117
_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
  Pu1 Pu 0.22237 0.12136 0.65138 1.00000
  Pu2 Pu 0.02457 0.62111 0.25582 1.00000
  Pu3 Pu 0.70145 0.62136 0.65142 1.00000
  Pu4 Pu 0.50361 0.12112 0.25577 1.00000
  Sn1 Sn 0.86306 0.12127 0.95358 1.00000
  Sn2 Sn 0.36306 0.62127 0.95361 1.00000
  O1 O 0.36286 0.87125 0.45359 1.00000
  O2 O 0.36311 0.37126 0.45360 1.00000
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