U3(Al3Ru)4

Alexandria ALEX

Alex-ID: agm005264535 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式

U3(Al3Ru)4

Alex-ID

agm005264535

元素数

位点数

空间群

P6_3/mmc (#194)

晶系

hexagonal

体积

635.94

Å³

晶胞参数 a

8.8239

晶胞参数 b

8.8239

晶胞参数 c

9.4310

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

U3(Al3Ru)4

6.00 · 15.8%

24.00 · 63.2%

8.00 · 21.1%

能量与稳定性

凸包上方能量

0.0690

eV/atom

形成能

-0.4507

eV/atom

校正后总能量

-248.9568

原始总能量

-248.9568

电子结构

间接带隙

0.0000

直接带隙

0.0027

费米能级态密度

51.6633

总磁矩

10.1420

μB

其他信息

原型 ID

A3B4C12_36_spg194

分解产物

UAl UAl2 Al2Ru

计算时间

2023-05-18 10:48:55.978227

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: agm005264535).

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 agm005264535
data_agm005264535
_cell_length_a     8.82394
_cell_length_b     8.82394
_cell_length_c     9.43104
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       635.93812
_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
  U1 U 0.40507 0.20253 0.75000 1.00000
  U2 U 0.79747 0.20253 0.75000 1.00000
  U3 U 0.20253 0.40507 0.25000 1.00000
  U4 U 0.59493 0.79747 0.25000 1.00000
  U5 U 0.79747 0.59493 0.75000 1.00000
  U6 U 0.20253 0.79747 0.25000 1.00000
  Al1 Al 0.67871 0.83936 0.91933 1.00000
  Al2 Al 0.83936 0.67871 0.41933 1.00000
  Al3 Al 0.16064 0.83936 0.91933 1.00000
  Al4 Al 0.43837 0.87674 0.75000 1.00000
  Al5 Al 0.43837 0.56163 0.75000 1.00000
  Al6 Al 0.32129 0.16064 0.08067 1.00000
  Al7 Al 0.66667 0.33333 0.51296 1.00000
  Al8 Al 0.16064 0.32129 0.91933 1.00000
  Al9 Al 0.83936 0.67871 0.08067 1.00000
  Al10 Al 0.12326 0.56163 0.75000 1.00000
  Al11 Al 0.83936 0.16064 0.08067 1.00000
  Al12 Al 0.87674 0.43837 0.25000 1.00000
  Al13 Al 0.32129 0.16064 0.41933 1.00000
  Al14 Al 0.00000 0.00000 0.25000 1.00000
  Al15 Al 0.00000 0.00000 0.75000 1.00000
  Al16 Al 0.56163 0.12326 0.25000 1.00000
  Al17 Al 0.83936 0.16064 0.41933 1.00000
  Al18 Al 0.16064 0.32129 0.58067 1.00000
  Al19 Al 0.66667 0.33333 0.98704 1.00000
  Al20 Al 0.33333 0.66667 0.01296 1.00000
  Al21 Al 0.16064 0.83936 0.58067 1.00000
  Al22 Al 0.56163 0.43837 0.25000 1.00000
  Al23 Al 0.33333 0.66667 0.48704 1.00000
  Al24 Al 0.67871 0.83936 0.58067 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Ru3 Ru 0.50000 0.50000 0.00000 1.00000
  Ru4 Ru 0.00000 0.00000 0.50000 1.00000
  Ru5 Ru 0.00000 0.50000 0.50000 1.00000
  Ru6 Ru 0.50000 0.00000 0.50000 1.00000
  Ru7 Ru 0.50000 0.00000 0.00000 1.00000
  Ru8 Ru 0.00000 0.50000 0.00000 1.00000

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