Sc4U2Pb5

Alexandria ALEX

Alex-ID: agm011965741 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Sc4U2Pb5

Alex-ID

agm011965741

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

565.14

Å³

晶胞参数 a

11.7043

晶胞参数 b

11.7043

晶胞参数 c

11.7043

α 角

151.02

β 角

132.93

γ 角

56.23

组成

元素组成（原子分数）

组成信息

化学式

Sc4U2Pb5

8.00 · 36.4%

4.00 · 18.2%

10.00 · 45.5%

能量与稳定性

凸包上方能量

0.1248

eV/atom

形成能

-0.1730

eV/atom

校正后总能量

-136.6937

原始总能量

-136.6937

电子结构

间接带隙

0.0000

直接带隙

0.0025

费米能级态密度

25.1867

总磁矩

10.6592

μB

其他信息

原型 ID

A2B4C5_660_spg72

分解产物

Pb U ScPb

计算时间

2024-06-01 17:31:23.548655

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: agm011965741).

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 agm011965741
data_agm011965741
_cell_length_a     11.70426
_cell_length_b     11.70426
_cell_length_c     11.70426
_cell_angle_alpha  151.02070
_cell_angle_beta   132.93245
_cell_angle_gamma  56.22518
_cell_volume       565.13994
_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
  Sc1 Sc 0.29014 0.05706 0.23308 1.00000
  Sc2 Sc 0.70986 0.94294 0.76692 1.00000
  Sc3 Sc 0.17602 0.44294 0.73308 1.00000
  Sc4 Sc 0.82398 0.55706 0.26692 1.00000
  Sc5 Sc 0.47931 0.36503 0.11428 1.00000
  Sc6 Sc 0.52069 0.63497 0.88572 1.00000
  Sc7 Sc 0.74925 0.13497 0.61428 1.00000
  Sc8 Sc 0.25075 0.86503 0.38572 1.00000
  U1 U 0.80241 0.55241 0.75000 1.00000
  U2 U 0.19759 0.94759 0.75000 1.00000
  U3 U 0.19759 0.44759 0.25000 1.00000
  U4 U 0.80241 0.05241 0.25000 1.00000
  Pb1 Pb 0.50000 0.25000 0.75000 1.00000
  Pb2 Pb 0.50000 0.75000 0.25000 1.00000
  Pb3 Pb 0.82545 0.42972 0.39573 1.00000
  Pb4 Pb 0.17455 0.57028 0.60427 1.00000
  Pb5 Pb 0.96601 0.07028 0.89573 1.00000
  Pb6 Pb 0.03399 0.92972 0.10427 1.00000
  Pb7 Pb 0.50834 0.19285 0.31549 1.00000
  Pb8 Pb 0.49166 0.80715 0.68451 1.00000
  Pb9 Pb 0.87736 0.69285 0.18451 1.00000
  Pb10 Pb 0.12264 0.30715 0.81549 1.00000

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