Lu4Ni2C5

Alexandria ALEX

Alex-ID: agm003208564 · 空间群: Pmm2 (#25)

Alexandria Database API

基础信息

化学式

Lu4Ni2C5

Alex-ID

agm003208564

元素数

位点数

空间群

Pmm2 (#25)

晶系

orthorhombic

体积

146.05

Å³

晶胞参数 a

3.5160

晶胞参数 b

3.6446

晶胞参数 c

11.3976

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Lu4Ni2C5

4.00 · 36.4%

2.00 · 18.2%

5.00 · 45.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.4196

eV/atom

校正后总能量

-80.3870

原始总能量

-80.3869

电子结构

间接带隙

0.0000

直接带隙

0.0247

费米能级态密度

2.5490

总磁矩

-0.0001

μB

其他信息

原型 ID

A2B4C5_66_spg25

分解产物

Lu4Ni2C5

计算时间

2021-12-04 01:15:54.052595

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: agm003208564).

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 agm003208564
data_agm003208564
_cell_length_a     3.51600
_cell_length_b     3.64456
_cell_length_c     11.39756
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.05126
_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
  Lu1 Lu 0.50000 0.50125 0.20229 1.00000
  Lu2 Lu 0.50000 0.50125 0.79771 1.00000
  Lu3 Lu 0.50000 0.21139 0.50000 1.00000
  Lu4 Lu 0.00000 0.99849 0.00000 1.00000
  Ni1 Ni 0.00000 0.69940 0.38466 1.00000
  Ni2 Ni 0.00000 0.69940 0.61534 1.00000
  C1 C 0.00000 0.99928 0.22720 1.00000
  C2 C 0.00000 0.99928 0.77280 1.00000
  C3 C 0.00000 0.19976 0.33195 1.00000
  C4 C 0.00000 0.19976 0.66805 1.00000
  C5 C 0.50000 0.49226 0.00000 1.00000

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