U3(CoSn)4

Alexandria ALEX

Alex-ID: agm009814460 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

U3(CoSn)4

Alex-ID

agm009814460

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

218.28

Å³

晶胞参数 a

3.4772

晶胞参数 b

5.0940

晶胞参数 c

12.9855

α 角

73.40

β 角

82.33

γ 角

90.01

组成

元素组成（原子分数）

组成信息

化学式

U3(CoSn)4

3.00 · 27.3%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0555

eV/atom

形成能

-0.1402

eV/atom

校正后总能量

-79.9131

原始总能量

-79.9131

电子结构

间接带隙

0.0000

直接带隙

0.0005

费米能级态密度

15.2665

总磁矩

3.7230

μB

其他信息

原型 ID

A3B4C4_6_spg12

分解产物

UCo2Sn UCo USn3

计算时间

2024-04-17 14:13:00.971465

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: agm009814460).

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 agm009814460
data_agm009814460
_cell_length_a     3.47725
_cell_length_b     5.09397
_cell_length_c     12.98554
_cell_angle_alpha  73.39787
_cell_angle_beta   82.33408
_cell_angle_gamma  90.00746
_cell_volume       218.27708
_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 0.84814 0.77560 0.30287 1.00000
  U2 U 0.15186 0.22440 0.69713 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.42358 0.89145 0.15332 1.00000
  Co2 Co 0.27533 0.68116 0.44851 1.00000
  Co3 Co 0.72467 0.31884 0.55149 1.00000
  Co4 Co 0.57642 0.10855 0.84668 1.00000
  Sn1 Sn 0.43203 0.40443 0.13372 1.00000
  Sn2 Sn 0.56797 0.59557 0.86628 1.00000
  Sn3 Sn 0.29860 0.20962 0.40246 1.00000
  Sn4 Sn 0.70140 0.79038 0.59754 1.00000

获取直接链接