NpU2S3

Alexandria ALEX

Alex-ID: agm040339301 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

NpU2S3

Alex-ID

agm040339301

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

492.94

Å³

晶胞参数 a

12.8303

晶胞参数 b

12.2347

晶胞参数 c

6.7104

α 角

79.44

β 角

69.62

γ 角

30.94

组成

元素组成（原子分数）

组成信息

化学式

NpU2S3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0103

eV/atom

形成能

-1.7002

eV/atom

校正后总能量

-232.4033

原始总能量

-224.4417

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

62.2862

总磁矩

34.1323

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

NpU3S4 Np4US5

计算时间

2025-04-15 10:31:57

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: agm040339301).

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 agm040339301
data_agm040339301
_cell_length_a     12.83034
_cell_length_b     12.23474
_cell_length_c     6.71036
_cell_angle_alpha  79.43714
_cell_angle_beta   69.62261
_cell_angle_gamma  30.94025
_cell_volume       492.93659
_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
  Np1 Np 0.91644 0.91644 0.08356 1.00000
  Np2 Np 0.33356 0.33356 0.16644 1.00000
  Np3 Np 0.16644 0.16644 0.33356 1.00000
  Np4 Np 0.08356 0.08356 0.91644 1.00000
  U1 U 0.99975 0.99975 0.50025 1.00000
  U2 U 0.41709 0.41709 0.58291 1.00000
  U3 U 0.83291 0.83291 0.66709 1.00000
  U4 U 0.25025 0.25025 0.74975 1.00000
  U5 U 0.74975 0.74975 0.25025 1.00000
  U6 U 0.66709 0.66709 0.83291 1.00000
  U7 U 0.58291 0.58291 0.41709 1.00000
  U8 U 0.50025 0.50025 0.99975 1.00000
  S1 S 0.66653 0.16615 0.83555 1.00000
  S2 S 0.16615 0.66653 0.33177 1.00000
  S3 S 0.58347 0.08385 0.41445 1.00000
  S4 S 0.08385 0.58347 0.91823 1.00000
  S5 S 0.49707 0.00293 0.00293 1.00000
  S6 S 0.00293 0.49707 0.49707 1.00000
  S7 S 0.91823 0.41445 0.08385 1.00000
  S8 S 0.41445 0.91823 0.58347 1.00000
  S9 S 0.33177 0.83555 0.16615 1.00000
  S10 S 0.83555 0.33177 0.66653 1.00000
  S11 S 0.75293 0.24707 0.24707 1.00000
  S12 S 0.24707 0.75293 0.75293 1.00000

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