Pm2DyPuS4

Alexandria ALEX

Alex-ID: agm047138595 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

Pm2DyPuS4

Alex-ID

agm047138595

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

356.93

Å³

晶胞参数 a

7.9620

晶胞参数 b

7.9620

晶胞参数 c

7.9620

α 角

120.11

β 角

119.88

γ 角

90.01

组成

元素组成（原子分数）

组成信息

化学式

Pm2DyPuS4

4.00 · 25.0%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0058

eV/atom

形成能

-2.3066

eV/atom

校正后总能量

-126.7985

原始总能量

-121.4908

电子结构

间接带隙

0.0000

直接带隙

0.0035

费米能级态密度

17.6942

总磁矩

11.2961

μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

Pm3Dy2PuS6 Pm2PuS3 Dy2PuS3

计算时间

2024-11-13 18:30:47.952336

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: agm047138595).

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 agm047138595
data_agm047138595
_cell_length_a     7.96200
_cell_length_b     7.96200
_cell_length_c     7.96200
_cell_angle_alpha  120.10709
_cell_angle_beta   119.88129
_cell_angle_gamma  90.01017
_cell_volume       356.93347
_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
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Pm4 Pm 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75911 0.75384 0.00527 1.00000
  S2 S 0.24857 0.75384 0.49473 1.00000
  S3 S 0.75143 0.24616 0.50527 1.00000
  S4 S 0.24089 0.24616 0.99473 1.00000
  S5 S 0.24768 0.75537 0.00769 1.00000
  S6 S 0.24768 0.23999 0.49231 1.00000
  S7 S 0.75232 0.76001 0.50769 1.00000
  S8 S 0.75232 0.24463 0.99231 1.00000

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