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LaEr4Pu3S8

Alexandria ALEX

Alex-ID: agm044697483 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
LaEr4Pu3S8
Alex-ID
agm044697483
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
345.57
ų
晶胞参数 a
7.9145
Å
晶胞参数 b
7.9145
Å
晶胞参数 c
7.9145
Å
α 角
59.38
°
β 角
59.38
°
γ 角
59.38
°

组成

元素组成（原子分数）
组成信息
化学式
LaEr4Pu3S8
La
1.00 · 6.3%
Er
4.00 · 25.0%
Pu
3.00 · 18.8%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0105
eV/atom
形成能
-2.2637
eV/atom
校正后总能量
-135.4128
eV
原始总能量
-130.1051
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
23.7086
总磁矩
17.4116
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

ErPuS2 La4PuS5 Er3Pu2S5

计算时间

2024-11-13 20:04:04.329701

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: agm044697483).

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 agm044697483
data_agm044697483
_cell_length_a     7.91454
_cell_length_b     7.91454
_cell_length_c     7.91454
_cell_angle_alpha  59.37523
_cell_angle_beta   59.37523
_cell_angle_gamma  59.37523
_cell_volume       345.57488
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  S1 S 0.25742 0.74855 0.25742 1.00000
  S2 S 0.74855 0.25742 0.25742 1.00000
  S3 S 0.24755 0.24755 0.24755 1.00000
  S4 S 0.25742 0.25742 0.74855 1.00000
  S5 S 0.74258 0.74258 0.25145 1.00000
  S6 S 0.75245 0.75245 0.75245 1.00000
  S7 S 0.25145 0.74258 0.74258 1.00000
  S8 S 0.74258 0.25145 0.74258 1.00000
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