PuU2S3

Alexandria ALEX

Alex-ID: agm005649933 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

PuU2S3

Alex-ID

agm005649933

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

498.07

Å³

晶胞参数 a

5.4968

晶胞参数 b

7.8307

晶胞参数 c

11.5712

α 角

90.00

β 角

90.00

γ 角

89.89

组成

元素组成（原子分数）

组成信息

化学式

PuU2S3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0169

eV/atom

形成能

-1.8157

eV/atom

校正后总能量

-240.7405

原始总能量

-232.7790

电子结构

间接带隙

0.0000

直接带隙

0.0013

费米能级态密度

65.4787

总磁矩

40.0374

μB

其他信息

原型 ID

AB2C3_35_spg14

分解产物

PuU3S4 PuS

计算时间

2023-08-25 05:59:44.360287

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: agm005649933).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005649933
data_agm005649933
_cell_length_a     5.49679
_cell_length_b     7.83073
_cell_length_c     11.57118
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.89454
_cell_volume       498.06763
_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 0.24951 0.87432 0.08331 1.00000
  Pu2 Pu 0.24951 0.37432 0.41669 1.00000
  Pu3 Pu 0.75049 0.62568 0.58331 1.00000
  Pu4 Pu 0.75049 0.12568 0.91669 1.00000
  U1 U 0.25123 0.87542 0.75030 1.00000
  U2 U 0.25123 0.37542 0.74970 1.00000
  U3 U 0.24932 0.87710 0.41696 1.00000
  U4 U 0.24932 0.37710 0.08304 1.00000
  U5 U 0.75068 0.62290 0.91696 1.00000
  U6 U 0.75068 0.12290 0.58304 1.00000
  U7 U 0.74877 0.62458 0.25030 1.00000
  U8 U 0.74877 0.12458 0.24970 1.00000
  S1 S 0.25052 0.62600 0.58325 1.00000
  S2 S 0.25052 0.12600 0.91675 1.00000
  S3 S 0.25071 0.62596 0.91652 1.00000
  S4 S 0.25071 0.12596 0.58348 1.00000
  S5 S 0.24865 0.62595 0.25098 1.00000
  S6 S 0.24865 0.12595 0.24902 1.00000
  S7 S 0.75135 0.87405 0.75098 1.00000
  S8 S 0.75135 0.37405 0.74902 1.00000
  S9 S 0.74929 0.87404 0.41652 1.00000
  S10 S 0.74929 0.37404 0.08348 1.00000
  S11 S 0.74948 0.87400 0.08325 1.00000
  S12 S 0.74948 0.37400 0.41675 1.00000

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