U2Cu2(Ni5C)3

Alexandria ALEX

Alex-ID: agm009206569 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

U2Cu2(Ni5C)3

Alex-ID

agm009206569

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

257.17

Å³

晶胞参数 a

6.4021

晶胞参数 b

6.4021

晶胞参数 c

6.4083

α 角

82.96

β 角

82.96

γ 角

82.97

组成

元素组成（原子分数）

组成信息

化学式

U2Cu2(Ni5C)3

2.00 · 9.1%

15.00 · 68.2%

3.00 · 13.6%

能量与稳定性

凸包上方能量

0.1484

eV/atom

形成能

0.0065

eV/atom

校正后总能量

-145.1825

原始总能量

-145.1825

电子结构

间接带隙

0.0000

直接带隙

0.0012

费米能级态密度

28.6176

总磁矩

0.1962

μB

其他信息

原型 ID

A2B2C3D15_5_spg8

分解产物

UNi5 C Ni Cu

计算时间

2024-05-28 14:38:20.292559

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: agm009206569).

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 agm009206569
data_agm009206569
_cell_length_a     6.40208
_cell_length_b     6.40208
_cell_length_c     6.40829
_cell_angle_alpha  82.96172
_cell_angle_beta   82.96172
_cell_angle_gamma  82.96805
_cell_volume       257.16800
_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 0.32123 0.32123 0.32316 1.00000
  U2 U 0.67636 0.67636 0.67641 1.00000
  Cu1 Cu 0.16148 0.65663 0.65520 1.00000
  Cu2 Cu 0.65663 0.16148 0.65520 1.00000
  Ni1 Ni 0.71656 0.99934 0.28357 1.00000
  Ni2 Ni 0.28230 0.71691 0.00155 1.00000
  Ni3 Ni 0.00288 0.28400 0.71771 1.00000
  Ni4 Ni 0.71691 0.28230 0.00155 1.00000
  Ni5 Ni 0.99934 0.71656 0.28357 1.00000
  Ni6 Ni 0.28400 0.00288 0.71771 1.00000
  Ni7 Ni 0.99826 0.50132 0.99905 1.00000
  Ni8 Ni 0.00083 0.00083 0.49794 1.00000
  Ni9 Ni 0.50132 0.99826 0.99905 1.00000
  Ni10 Ni 0.09882 0.09882 0.09820 1.00000
  Ni11 Ni 0.90158 0.90158 0.90364 1.00000
  Ni12 Ni 0.65252 0.65252 0.15051 1.00000
  Ni13 Ni 0.85133 0.34431 0.34073 1.00000
  Ni14 Ni 0.34431 0.85133 0.34073 1.00000
  Ni15 Ni 0.34335 0.34335 0.85641 1.00000
  C1 C 0.49923 0.99056 0.49977 1.00000
  C2 C 0.50018 0.50018 0.99857 1.00000
  C3 C 0.99056 0.49923 0.49977 1.00000

获取直接链接