Nd2PuS3

Alexandria ALEX

Alex-ID: agm014806071 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Nd2PuS3

Alex-ID

agm014806071

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

557.59

Å³

晶胞参数 a

5.7017

晶胞参数 b

8.0749

晶胞参数 c

12.1108

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Nd2PuS3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0086

eV/atom

形成能

-2.2831

eV/atom

校正后总能量

-199.8311

原始总能量

-191.8696

电子结构

间接带隙

0.0000

直接带隙

0.0042

费米能级态密度

34.9680

总磁矩

23.1449

μB

其他信息

原型 ID

AB2C3_35_spg14

分解产物

Nd2PuS3

计算时间

2024-11-09 02:12:28.678410

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: agm014806071).

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 agm014806071
data_agm014806071
_cell_length_a     5.70168
_cell_length_b     8.07489
_cell_length_c     12.11081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       557.58675
_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
  Nd1 Nd 0.75000 0.87522 0.74745 1.00000
  Nd2 Nd 0.75000 0.37522 0.75255 1.00000
  Nd3 Nd 0.75000 0.87317 0.41745 1.00000
  Nd4 Nd 0.75000 0.37317 0.08255 1.00000
  Nd5 Nd 0.25000 0.62683 0.91745 1.00000
  Nd6 Nd 0.25000 0.12683 0.58255 1.00000
  Nd7 Nd 0.25000 0.62478 0.24745 1.00000
  Nd8 Nd 0.25000 0.12478 0.25255 1.00000
  Pu1 Pu 0.75000 0.87511 0.08586 1.00000
  Pu2 Pu 0.75000 0.37511 0.41414 1.00000
  Pu3 Pu 0.25000 0.62489 0.58586 1.00000
  Pu4 Pu 0.25000 0.12489 0.91414 1.00000
  S1 S 0.75000 0.61809 0.58064 1.00000
  S2 S 0.75000 0.11809 0.91936 1.00000
  S3 S 0.75000 0.63035 0.91973 1.00000
  S4 S 0.75000 0.13035 0.58027 1.00000
  S5 S 0.75000 0.62432 0.24941 1.00000
  S6 S 0.75000 0.12432 0.25059 1.00000
  S7 S 0.25000 0.87568 0.74941 1.00000
  S8 S 0.25000 0.37568 0.75059 1.00000
  S9 S 0.25000 0.86965 0.41973 1.00000
  S10 S 0.25000 0.36965 0.08027 1.00000
  S11 S 0.25000 0.88191 0.08064 1.00000
  S12 S 0.25000 0.38191 0.41936 1.00000

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