LaPr2(PuS2)3

Alexandria ALEX

Alex-ID: agm034691323 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

LaPr2(PuS2)3

Alex-ID

agm034691323

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

279.85

Å³

晶胞参数 a

6.9781

晶胞参数 b

6.9781

晶胞参数 c

7.0330

α 角

80.49

β 角

99.51

γ 角

59.98

组成

元素组成（原子分数）

组成信息

化学式

LaPr2(PuS2)3

1.00 · 8.3%

2.00 · 16.7%

3.00 · 25.0%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0114

eV/atom

形成能

-2.2583

eV/atom

校正后总能量

-109.3555

原始总能量

-105.3748

电子结构

间接带隙

0.0000

直接带隙

0.0006

费米能级态密度

23.8328

总磁矩

16.9342

μB

其他信息

原型 ID

AB2C3D6_529_spg12

分解产物

La4PrS5 La4PuS5 Pr2Pu3S5

计算时间

2025-01-19 09:42:55

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: agm034691323).

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 agm034691323
data_agm034691323
_cell_length_a     6.97813
_cell_length_b     6.97813
_cell_length_c     7.03297
_cell_angle_alpha  80.48523
_cell_angle_beta   99.51477
_cell_angle_gamma  59.98232
_cell_volume       279.84785
_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 0.50000 1.00000
  Pr1 Pr 0.33330 0.33330 0.50000 1.00000
  Pr2 Pr 0.66670 0.66670 0.50000 1.00000
  Pu1 Pu 0.16671 0.16671 0.00000 1.00000
  Pu2 Pu 0.83329 0.83329 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  S1 S 0.42228 0.91193 0.76412 1.00000
  S2 S 0.24631 0.75369 0.23611 1.00000
  S3 S 0.57772 0.08807 0.23588 1.00000
  S4 S 0.08807 0.57772 0.76412 1.00000
  S5 S 0.75369 0.24631 0.76389 1.00000
  S6 S 0.91193 0.42228 0.23588 1.00000

获取直接链接