LaPu2S3

Alexandria ALEX

Alex-ID: agm034147187 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

LaPu2S3

Alex-ID

agm034147187

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

554.83

Å³

晶胞参数 a

13.3538

晶胞参数 b

12.7327

晶胞参数 c

6.9794

α 角

79.46

β 角

69.62

γ 角

30.92

组成

元素组成（原子分数）

组成信息

化学式

LaPu2S3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0070

eV/atom

形成能

-2.2238

eV/atom

校正后总能量

-237.2660

原始总能量

-229.3045

电子结构

间接带隙

0.0000

直接带隙

0.0017

费米能级态密度

60.3594

总磁矩

45.4344

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

La2PuS3 PuS

计算时间

2024-11-13 18:47:25.994724

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: agm034147187).

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 agm034147187
data_agm034147187
_cell_length_a     13.35381
_cell_length_b     12.73270
_cell_length_c     6.97941
_cell_angle_alpha  79.46057
_cell_angle_beta   69.61977
_cell_angle_gamma  30.91967
_cell_volume       554.82516
_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 0.08311 0.08311 0.91689 1.00000
  La2 La 0.16689 0.16689 0.33311 1.00000
  La3 La 0.33311 0.33311 0.16689 1.00000
  La4 La 0.91689 0.91689 0.08311 1.00000
  Pu1 Pu 0.49848 0.49848 0.00152 1.00000
  Pu2 Pu 0.58434 0.58434 0.41566 1.00000
  Pu3 Pu 0.66566 0.66566 0.83434 1.00000
  Pu4 Pu 0.75152 0.75152 0.24848 1.00000
  Pu5 Pu 0.24848 0.24848 0.75152 1.00000
  Pu6 Pu 0.83434 0.83434 0.66566 1.00000
  Pu7 Pu 0.41566 0.41566 0.58434 1.00000
  Pu8 Pu 0.00152 0.00152 0.49848 1.00000
  S1 S 0.34391 0.81812 0.16815 1.00000
  S2 S 0.81812 0.34391 0.66982 1.00000
  S3 S 0.90609 0.43188 0.08185 1.00000
  S4 S 0.43188 0.90609 0.58018 1.00000
  S5 S 0.51269 0.98731 0.98731 1.00000
  S6 S 0.98731 0.51269 0.51269 1.00000
  S7 S 0.58018 0.08185 0.43188 1.00000
  S8 S 0.08185 0.58018 0.90609 1.00000
  S9 S 0.66982 0.16815 0.81812 1.00000
  S10 S 0.16815 0.66982 0.34391 1.00000
  S11 S 0.73731 0.26269 0.26269 1.00000
  S12 S 0.26269 0.73731 0.73731 1.00000

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