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Sm3Er(PuS2)4

Alexandria ALEX

Alex-ID: agm045588766 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Sm3Er(PuS2)4
Alex-ID
agm045588766
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
352.65
ų
晶胞参数 a
7.9117
Å
晶胞参数 b
7.9117
Å
晶胞参数 c
7.9117
Å
α 角
60.31
°
β 角
60.31
°
γ 角
60.31
°

组成

元素组成（原子分数）
组成信息
化学式
Sm3Er(PuS2)4
Sm
3.00 · 18.8%
Er
1.00 · 6.3%
Pu
4.00 · 25.0%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0164
eV/atom
形成能
-2.2316
eV/atom
校正后总能量
-144.7861
eV
原始总能量
-139.4784
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
31.9620
总磁矩
11.1049
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Sm2Pu3S5 Er3Pu2S5 Sm2PuS3

计算时间

2025-01-22 02:03:08

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: agm045588766).

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 agm045588766
data_agm045588766
_cell_length_a     7.91170
_cell_length_b     7.91170
_cell_length_c     7.91170
_cell_angle_alpha  60.31109
_cell_angle_beta   60.31109
_cell_angle_gamma  60.31109
_cell_volume       352.64811
_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
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.00000 1.00000
  Pu4 Pu 0.00000 0.50000 0.00000 1.00000
  S1 S 0.75302 0.24368 0.75302 1.00000
  S2 S 0.24368 0.75302 0.75302 1.00000
  S3 S 0.75220 0.75220 0.75220 1.00000
  S4 S 0.75302 0.75302 0.24368 1.00000
  S5 S 0.24698 0.24698 0.75632 1.00000
  S6 S 0.24780 0.24780 0.24780 1.00000
  S7 S 0.75632 0.24698 0.24698 1.00000
  S8 S 0.24698 0.75632 0.24698 1.00000
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