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Y5UC5

Alexandria ALEX

Alex-ID: agm003672852 · 空间群: C2/m (#12)

基础信息

化学式
Y5UC5
Alex-ID
agm003672852
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
195.93
ų
晶胞参数 a
5.0537
Å
晶胞参数 b
6.2469
Å
晶胞参数 c
7.1597
Å
α 角
106.95
°
β 角
90.00
°
γ 角
113.86
°

组成

元素组成(原子分数)
组成信息
化学式
Y5UC5
Y
5.00 · 45.5%
U
1.00 · 9.1%
C
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0314
eV/atom
形成能
-0.2731
eV/atom
校正后总能量
-92.7265
eV
原始总能量
-92.7265
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0074
eV
费米能级态密度
3.1058
总磁矩
1.0292
μB

其他信息

原型 ID

AB5C5_0_spg12

分解产物

Y4C5 Y(UC)2 Y2C

计算时间

2022-04-09 10:29:36.382573

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: agm003672852).

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 agm003672852
data_agm003672852
_cell_length_a     5.05372
_cell_length_b     6.24687
_cell_length_c     7.15974
_cell_angle_alpha  106.95406
_cell_angle_beta   90.00000
_cell_angle_gamma  113.85982
_cell_volume       195.92556
_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
  Y1 Y 0.67968 0.35936 0.32690 1.00000
  Y2 Y 0.67148 0.34297 0.84475 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.32852 0.65703 0.15525 1.00000
  Y5 Y 0.32032 0.64064 0.67310 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  C1 C 0.84790 0.69579 0.16096 1.00000
  C2 C 0.84464 0.68928 0.68567 1.00000
  C3 C 0.50000 0.00000 0.00000 1.00000
  C4 C 0.15536 0.31072 0.31433 1.00000
  C5 C 0.15210 0.30421 0.83904 1.00000
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