Y2PuS3

Alexandria ALEX

Alex-ID: agm034310982 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Y2PuS3

Alex-ID

agm034310982

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

515.38

Å³

晶胞参数 a

13.0319

晶胞参数 b

12.4265

晶胞参数 c

6.8088

α 角

79.46

β 角

69.63

γ 角

30.91

组成

元素组成（原子分数）

组成信息

化学式

Y2PuS3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0086

eV/atom

形成能

-2.2773

eV/atom

校正后总能量

-213.2176

原始总能量

-205.2561

电子结构

间接带隙

0.0000

直接带隙

0.0019

费米能级态密度

31.7009

总磁矩

22.9389

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

Y2PuS3

计算时间

2024-11-09 02:08:41.679388

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: agm034310982).

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 agm034310982
data_agm034310982
_cell_length_a     13.03194
_cell_length_b     12.42654
_cell_length_c     6.80877
_cell_angle_alpha  79.46242
_cell_angle_beta   69.62987
_cell_angle_gamma  30.90770
_cell_volume       515.37750
_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 0.49996 0.49996 0.00004 1.00000
  Y2 Y 0.58328 0.58328 0.41672 1.00000
  Y3 Y 0.66672 0.66672 0.83328 1.00000
  Y4 Y 0.75004 0.75004 0.24996 1.00000
  Y5 Y 0.24996 0.24996 0.75004 1.00000
  Y6 Y 0.83328 0.83328 0.66672 1.00000
  Y7 Y 0.41672 0.41672 0.58328 1.00000
  Y8 Y 0.00004 0.00004 0.49996 1.00000
  Pu1 Pu 0.08324 0.08324 0.91676 1.00000
  Pu2 Pu 0.16676 0.16676 0.33324 1.00000
  Pu3 Pu 0.33324 0.33324 0.16676 1.00000
  Pu4 Pu 0.91676 0.91676 0.08324 1.00000
  S1 S 0.33482 0.83140 0.16645 1.00000
  S2 S 0.83140 0.33482 0.66733 1.00000
  S3 S 0.91518 0.41860 0.08355 1.00000
  S4 S 0.41860 0.91518 0.58267 1.00000
  S5 S 0.50210 0.99790 0.99790 1.00000
  S6 S 0.99790 0.50210 0.50210 1.00000
  S7 S 0.58267 0.08355 0.41860 1.00000
  S8 S 0.08355 0.58267 0.91518 1.00000
  S9 S 0.66733 0.16645 0.83140 1.00000
  S10 S 0.16645 0.66733 0.33482 1.00000
  S11 S 0.74790 0.25210 0.25210 1.00000
  S12 S 0.25210 0.74790 0.74790 1.00000

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