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Ce4PmPu3S8

Alexandria ALEX

Alex-ID: agm077669596 · 空间群: C2/m (#12)

基础信息

化学式
Ce4PmPu3S8
Alex-ID
agm077669596
元素数
4
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
360.21
ų
晶胞参数 a
6.9212
Å
晶胞参数 b
7.9856
Å
晶胞参数 c
7.9878
Å
α 角
59.79
°
β 角
73.40
°
γ 角
73.41
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4PmPu3S8
Ce
4.00 · 25.0%
Pm
1.00 · 6.3%
Pu
3.00 · 18.8%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0017
eV/atom
形成能
-2.2788
eV/atom
校正后总能量
-140.9623
eV
原始总能量
-135.6546
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
32.2664
总磁矩
-6.9586
μB

其他信息

原型 ID

AB3C4D8_159_spg12

分解产物

Ce2PuS3 CePm2(PuS2)3 Ce5PuS6

计算时间

2025-01-10 09:01:26

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: agm077669596).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm077669596
data_agm077669596
_cell_length_a     6.92120
_cell_length_b     7.98560
_cell_length_c     7.98784
_cell_angle_alpha  59.78550
_cell_angle_beta   73.39735
_cell_angle_gamma  73.41025
_cell_volume       360.21097
_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 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.49994 0.74772 0.75229 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.50006 0.25228 0.24771 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.49614 0.75043 0.25042 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Pu3 Pu 0.50386 0.24957 0.74958 1.00000
  S1 S 0.24855 0.62526 0.12530 1.00000
  S2 S 0.25277 0.12635 0.12084 1.00000
  S3 S 0.74729 0.37916 0.37363 1.00000
  S4 S 0.75145 0.37474 0.87470 1.00000
  S5 S 0.25271 0.62084 0.62637 1.00000
  S6 S 0.74723 0.87365 0.87916 1.00000
  S7 S 0.74586 0.87389 0.37391 1.00000
  S8 S 0.25414 0.12611 0.62609 1.00000
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