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Sr3Ce5U3

Alexandria ALEX

Alex-ID: agm008385168 · 空间群: P1 (#1)

基础信息

化学式
Sr3Ce5U3
Alex-ID
agm008385168
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
368.01
ų
晶胞参数 a
5.9697
Å
晶胞参数 b
6.2791
Å
晶胞参数 c
10.0137
Å
α 角
89.51
°
β 角
101.13
°
γ 角
92.24
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3Ce5U3
Sr
3.00 · 27.3%
Ce
5.00 · 45.5%
U
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.3146
eV/atom
形成能
0.3146
eV/atom
校正后总能量
-65.1422
eV
原始总能量
-65.1422
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0082
eV
费米能级态密度
31.8577
总磁矩
-0.0005
μB

其他信息

原型 ID

A3B3C5_232_spg1

分解产物

Sr Ce U

计算时间

2024-06-28 09:12:09.626421

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: agm008385168).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm008385168
data_agm008385168
_cell_length_a     5.96974
_cell_length_b     6.27914
_cell_length_c     10.01367
_cell_angle_alpha  89.51283
_cell_angle_beta   101.13342
_cell_angle_gamma  92.24439
_cell_volume       368.01362
_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
  Sr1 Sr 0.66666 0.25826 0.32903 1.00000
  Sr2 Sr 0.08873 0.17946 0.08509 1.00000
  Sr3 Sr 0.16011 0.70166 0.35483 1.00000
  Ce1 Ce 0.51080 0.29989 0.87301 1.00000
  Ce2 Ce 0.54330 0.74725 0.01469 1.00000
  Ce3 Ce 0.24961 0.13531 0.58025 1.00000
  Ce4 Ce 0.97680 0.67242 0.93922 1.00000
  Ce5 Ce 0.83961 0.04775 0.67904 1.00000
  U1 U 0.34821 0.84494 0.76803 1.00000
  U2 U 0.03221 0.54598 0.70132 1.00000
  U3 U 0.58396 0.56708 0.67548 1.00000
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