Pu3S2

Alexandria ALEX

Alex-ID: agm005261049 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Pu3S2

Alex-ID

agm005261049

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

449.95

Å³

晶胞参数 a

3.8313

晶胞参数 b

7.8438

晶胞参数 c

14.9724

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pu3S2

12.00 · 60.0%

8.00 · 40.0%

能量与稳定性

凸包上方能量

0.2805

eV/atom

形成能

-1.3916

eV/atom

校正后总能量

-232.8341

原始总能量

-227.5264

电子结构

间接带隙

0.0000

直接带隙

0.0069

费米能级态密度

79.5817

总磁矩

-71.2564

μB

其他信息

原型 ID

A2B3_1006_spg62

分解产物

PuS Pu

计算时间

2023-05-08 19:45:09.156308

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: agm005261049).

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 agm005261049
data_agm005261049
_cell_length_a     3.83128
_cell_length_b     7.84383
_cell_length_c     14.97241
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       449.94910
_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 0.25000 0.14444 0.21309 1.00000
  Pu2 Pu 0.75000 0.85556 0.78691 1.00000
  Pu3 Pu 0.75000 0.35556 0.71309 1.00000
  Pu4 Pu 0.25000 0.64444 0.28691 1.00000
  Pu5 Pu 0.25000 0.35807 0.44339 1.00000
  Pu6 Pu 0.75000 0.64193 0.55661 1.00000
  Pu7 Pu 0.75000 0.14193 0.94339 1.00000
  Pu8 Pu 0.25000 0.85807 0.05661 1.00000
  Pu9 Pu 0.25000 0.98023 0.61271 1.00000
  Pu10 Pu 0.75000 0.01977 0.38729 1.00000
  Pu11 Pu 0.75000 0.51977 0.11271 1.00000
  Pu12 Pu 0.25000 0.48023 0.88729 1.00000
  S1 S 0.25000 0.29709 0.04856 1.00000
  S2 S 0.75000 0.70291 0.95144 1.00000
  S3 S 0.75000 0.20291 0.54856 1.00000
  S4 S 0.25000 0.79709 0.45144 1.00000
  S5 S 0.25000 0.13427 0.79210 1.00000
  S6 S 0.75000 0.86573 0.20790 1.00000
  S7 S 0.75000 0.36573 0.29210 1.00000
  S8 S 0.25000 0.63427 0.70790 1.00000

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