SmU2P3

Alexandria ALEX

Alex-ID: agm005657675 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

SmU2P3

Alex-ID

agm005657675

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

538.34

Å³

晶胞参数 a

5.6391

晶胞参数 b

7.9576

晶胞参数 c

11.9968

α 角

90.00

β 角

90.00

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

SmU2P3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0202

eV/atom

形成能

-1.1487

eV/atom

校正后总能量

-201.6859

原始总能量

-201.6859

电子结构

间接带隙

0.0000

直接带隙

0.0145

费米能级态密度

47.5775

总磁矩

17.8978

μB

其他信息

原型 ID

AB2C3_35_spg14

分解产物

Sm5UP6 UP

计算时间

2023-08-24 09:29:28.941137

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: agm005657675).

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 agm005657675
data_agm005657675
_cell_length_a     5.63914
_cell_length_b     7.95756
_cell_length_c     11.99683
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99253
_cell_volume       538.34312
_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
  Sm1 Sm 0.24983 0.87499 0.08050 1.00000
  Sm2 Sm 0.24983 0.37499 0.41950 1.00000
  Sm3 Sm 0.75017 0.62501 0.58050 1.00000
  Sm4 Sm 0.75017 0.12501 0.91950 1.00000
  U1 U 0.25033 0.87518 0.75286 1.00000
  U2 U 0.25033 0.37518 0.74714 1.00000
  U3 U 0.24981 0.87768 0.41580 1.00000
  U4 U 0.24981 0.37768 0.08420 1.00000
  U5 U 0.75019 0.62232 0.91580 1.00000
  U6 U 0.75019 0.12232 0.58420 1.00000
  U7 U 0.74967 0.62482 0.25286 1.00000
  U8 U 0.74967 0.12482 0.24714 1.00000
  P1 P 0.25015 0.63347 0.58695 1.00000
  P2 P 0.25015 0.13347 0.91305 1.00000
  P3 P 0.25017 0.61912 0.91308 1.00000
  P4 P 0.25017 0.11912 0.58692 1.00000
  P5 P 0.24967 0.62614 0.25170 1.00000
  P6 P 0.24967 0.12614 0.24830 1.00000
  P7 P 0.75033 0.87386 0.75170 1.00000
  P8 P 0.75033 0.37386 0.74830 1.00000
  P9 P 0.74983 0.88088 0.41308 1.00000
  P10 P 0.74983 0.38088 0.08692 1.00000
  P11 P 0.74985 0.86653 0.08695 1.00000
  P12 P 0.74985 0.36653 0.41305 1.00000

获取直接链接