NaPu2S3

Alexandria ALEX

Alex-ID: agm005648525 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式

NaPu2S3

Alex-ID

agm005648525

元素数

位点数

空间群

P6_3/mcm (#193)

晶系

hexagonal

体积

306.03

Å³

晶胞参数 a

7.0388

晶胞参数 b

7.0437

晶胞参数 c

7.1258

α 角

90.00

β 角

90.00

γ 角

119.98

组成

元素组成（原子分数）

组成信息

化学式

NaPu2S3

2.00 · 16.7%

4.00 · 33.3%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.1307

eV/atom

形成能

-1.8426

eV/atom

校正后总能量

-106.8416

原始总能量

-102.8608

电子结构

间接带隙

0.0000

直接带隙

0.0008

费米能级态密度

37.8267

总磁矩

22.0069

μB

其他信息

原型 ID

AB2C3_91_spg193

分解产物

NaPu2S3

计算时间

2023-08-23 00:03:57.472674

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: agm005648525).

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 agm005648525
data_agm005648525
_cell_length_a     7.03882
_cell_length_b     7.04373
_cell_length_c     7.12579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97693
_cell_volume       306.03215
_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
  Na1 Na 0.50088 0.00000 0.25000 1.00000
  Na2 Na 0.49912 0.00000 0.75000 1.00000
  Pu1 Pu 0.16659 0.33317 0.50000 1.00000
  Pu2 Pu 0.16659 0.33317 0.00000 1.00000
  Pu3 Pu 0.83341 0.66683 0.00000 1.00000
  Pu4 Pu 0.83341 0.66683 0.50000 1.00000
  S1 S 0.10944 0.60939 0.75000 1.00000
  S2 S 0.50006 0.39061 0.75000 1.00000
  S3 S 0.89056 0.39061 0.25000 1.00000
  S4 S 0.88999 0.00000 0.75000 1.00000
  S5 S 0.11001 0.00000 0.25000 1.00000
  S6 S 0.49994 0.60939 0.25000 1.00000

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