U2FeCo2Si5

Alexandria ALEX

Alex-ID: agm045656746 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

U2FeCo2Si5

Alex-ID

agm045656746

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

293.75

Å³

晶胞参数 a

7.8149

晶胞参数 b

7.8149

晶胞参数 c

5.5653

α 角

69.13

β 角

110.87

γ 角

90.17

组成

元素组成（原子分数）

组成信息

化学式

U2FeCo2Si5

4.00 · 20.0%

2.00 · 10.0%

4.00 · 20.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5512

eV/atom

校正后总能量

-155.8283

原始总能量

-155.8282

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

27.2811

总磁矩

5.9388

μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

U2FeCo2Si5

计算时间

2024-12-12 03:33:15

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: agm045656746).

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 agm045656746
data_agm045656746
_cell_length_a     7.81489
_cell_length_b     7.81489
_cell_length_c     5.56535
_cell_angle_alpha  69.12929
_cell_angle_beta   110.87071
_cell_angle_gamma  90.17150
_cell_volume       293.74581
_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 0.86902 0.39814 0.73531 1.00000
  U2 U 0.39814 0.86902 0.76469 1.00000
  U3 U 0.13098 0.60186 0.26469 1.00000
  U4 U 0.60186 0.13098 0.23531 1.00000
  Fe1 Fe 0.99997 0.99997 0.75000 1.00000
  Fe2 Fe 0.00003 0.00003 0.25000 1.00000
  Co1 Co 0.24632 0.47654 0.88472 1.00000
  Co2 Co 0.47654 0.24632 0.61528 1.00000
  Co3 Co 0.75368 0.52346 0.11528 1.00000
  Co4 Co 0.52346 0.75368 0.38472 1.00000
  Si1 Si 0.04999 0.74401 0.65311 1.00000
  Si2 Si 0.74401 0.04999 0.84689 1.00000
  Si3 Si 0.95001 0.25599 0.34689 1.00000
  Si4 Si 0.25599 0.95001 0.15311 1.00000
  Si5 Si 0.50009 0.50009 0.75000 1.00000
  Si6 Si 0.49991 0.49991 0.25000 1.00000
  Si7 Si 0.22903 0.22903 0.75000 1.00000
  Si8 Si 0.77097 0.77097 0.25000 1.00000
  Si9 Si 0.77084 0.77084 0.75000 1.00000
  Si10 Si 0.22916 0.22916 0.25000 1.00000

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