ScU(CuO4)2

Alexandria ALEX

Alex-ID: agm004887464 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式

ScU(CuO4)2

Alex-ID

agm004887464

元素数

位点数

空间群

I-4m2 (#119)

晶系

tetragonal

体积

149.05

Å³

晶胞参数 a

5.7852

晶胞参数 b

5.7852

晶胞参数 c

5.7852

α 角

109.29

β 角

109.29

γ 角

109.84

组成

元素组成（原子分数）

组成信息

化学式

ScU(CuO4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.2843

eV/atom

形成能

-2.1331

eV/atom

校正后总能量

-91.2024

原始总能量

-85.5841

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.0932

总磁矩

3.2682

μB

其他信息

原型 ID

ABC2D8_291_spg119

分解产物

Sc(Cu3O4)2 CuO5 Sc2UO6 UO3

计算时间

2023-01-07 18:12:55.189125

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: agm004887464).

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 agm004887464
data_agm004887464
_cell_length_a     5.78521
_cell_length_b     5.78521
_cell_length_c     5.78521
_cell_angle_alpha  109.28817
_cell_angle_beta   109.28817
_cell_angle_gamma  109.83794
_cell_volume       149.04694
_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 0.25000 0.75000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  O1 O 0.35499 0.04470 0.31029 1.00000
  O2 O 0.29455 0.47852 0.18397 1.00000
  O3 O 0.29455 0.11058 0.81603 1.00000
  O4 O 0.73440 0.04470 0.68971 1.00000
  O5 O 0.88942 0.70545 0.18397 1.00000
  O6 O 0.95530 0.26560 0.31029 1.00000
  O7 O 0.95530 0.64501 0.68971 1.00000
  O8 O 0.52148 0.70545 0.81603 1.00000

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