U2PaS3

Alexandria ALEX

Alex-ID: agm005650003 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

U2PaS3

Alex-ID

agm005650003

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

494.65

Å³

晶胞参数 a

6.7169

晶胞参数 b

6.7169

晶胞参数 c

12.2564

α 角

100.54

β 角

100.54

γ 角

109.43

组成

元素组成（原子分数）

组成信息

化学式

U2PaS3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0026

eV/atom

形成能

-1.7877

eV/atom

校正后总能量

-220.7336

原始总能量

-212.7721

电子结构

间接带隙

0.0000

直接带隙

0.0055

费米能级态密度

45.6337

总磁矩

20.1612

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

U2PaS3

计算时间

2023-08-25 04:44:48.542787

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: agm005650003).

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 agm005650003
data_agm005650003
_cell_length_a     6.71685
_cell_length_b     6.71685
_cell_length_c     12.25637
_cell_angle_alpha  100.53686
_cell_angle_beta   100.53686
_cell_angle_gamma  109.42873
_cell_volume       494.65193
_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
  U1 U 0.00011 0.50011 0.00022 1.00000
  U2 U 0.41665 0.41665 0.83330 1.00000
  U3 U 0.83335 0.33335 0.66670 1.00000
  U4 U 0.24989 0.24989 0.49978 1.00000
  U5 U 0.75011 0.75011 0.50022 1.00000
  U6 U 0.66665 0.16665 0.33330 1.00000
  U7 U 0.58335 0.58335 0.16670 1.00000
  U8 U 0.49989 0.99989 0.99978 1.00000
  Pa1 Pa 0.91665 0.91665 0.83330 1.00000
  Pa2 Pa 0.33335 0.83335 0.66670 1.00000
  Pa3 Pa 0.16665 0.66665 0.33330 1.00000
  Pa4 Pa 0.08335 0.08335 0.16670 1.00000
  S1 S 0.16669 0.66420 0.83406 1.00000
  S2 S 0.66737 0.16986 0.83406 1.00000
  S3 S 0.08331 0.08580 0.66594 1.00000
  S4 S 0.58263 0.58014 0.66594 1.00000
  S5 S 0.99737 0.49737 0.50000 1.00000
  S6 S 0.50263 0.00263 0.50000 1.00000
  S7 S 0.41986 0.41737 0.33406 1.00000
  S8 S 0.91420 0.91669 0.33406 1.00000
  S9 S 0.83014 0.33263 0.16594 1.00000
  S10 S 0.33580 0.83331 0.16594 1.00000
  S11 S 0.25263 0.25263 0.00000 1.00000
  S12 S 0.74737 0.74737 1.00000 1.00000

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