Ce3Pr2PuS6

Alexandria ALEX

Alex-ID: agm031820249 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ce3Pr2PuS6

Alex-ID

agm031820249

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

280.14

Å³

晶胞参数 a

6.9941

晶胞参数 b

6.9941

晶胞参数 c

7.0134

α 角

80.42

β 角

99.58

γ 角

59.99

组成

元素组成（原子分数）

组成信息

化学式

Ce3Pr2PuS6

3.00 · 25.0%

2.00 · 16.7%

1.00 · 8.3%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0049

eV/atom

形成能

-2.3270

eV/atom

校正后总能量

-94.3900

原始总能量

-90.4093

电子结构

间接带隙

0.0000

直接带隙

0.0052

费米能级态密度

21.5415

总磁矩

7.9816

μB

其他信息

原型 ID

AB2C3D6_594_spg8

分解产物

Pr2PuS3 Pr2Pu3S5 Ce4PrS5

计算时间

2025-01-19 09:40:35

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: agm031820249).

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 agm031820249
data_agm031820249
_cell_length_a     6.99408
_cell_length_b     6.99408
_cell_length_c     7.01341
_cell_angle_alpha  80.42336
_cell_angle_beta   99.57664
_cell_angle_gamma  59.98765
_cell_volume       280.14241
_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
  Ce1 Ce 0.16926 0.16926 0.00000 1.00000
  Ce2 Ce 0.83074 0.83074 0.00000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.33338 0.33338 0.50000 1.00000
  Pr2 Pr 0.66662 0.66662 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.40927 0.91644 0.75099 1.00000
  S2 S 0.24123 0.75877 0.24685 1.00000
  S3 S 0.59073 0.08356 0.24901 1.00000
  S4 S 0.08356 0.59073 0.75099 1.00000
  S5 S 0.75877 0.24123 0.75315 1.00000
  S6 S 0.91644 0.40927 0.24901 1.00000

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