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Na4PuZr3S8

Alexandria ALEX

Alex-ID: agm004728086 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Na4PuZr3S8
Alex-ID
agm004728086
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
335.08
ų
晶胞参数 a
7.5493
Å
晶胞参数 b
8.0691
Å
晶胞参数 c
7.5496
Å
α 角
117.91
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Na4PuZr3S8
Na
4.00 · 25.0%
Pu
1.00 · 6.3%
Zr
3.00 · 18.8%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0153
eV/atom
形成能
-1.8281
eV/atom
校正后总能量
-107.5223
eV
原始总能量
-102.2146
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
12.5679
总磁矩
5.5615
μB

其他信息

原型 ID

AB3C4D8_70_spg166

分解产物

NaPu2S3 Na2ZrS3 NaZrS2

计算时间

2023-02-04 20:11:48.929861

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: agm004728086).

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 agm004728086
data_agm004728086
_cell_length_a     7.54927
_cell_length_b     8.06914
_cell_length_c     7.54959
_cell_angle_alpha  117.91352
_cell_angle_beta   119.99861
_cell_angle_gamma  90.00000
_cell_volume       335.08028
_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 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  S1 S 0.24881 0.72697 0.97837 1.00000
  S2 S 0.24878 0.72694 0.49755 1.00000
  S3 S 0.25911 0.27757 0.51822 1.00000
  S4 S 0.72956 0.72697 0.97837 1.00000
  S5 S 0.27044 0.27303 0.02163 1.00000
  S6 S 0.74089 0.72243 0.48178 1.00000
  S7 S 0.75122 0.27306 0.50245 1.00000
  S8 S 0.75119 0.27303 0.02163 1.00000
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