LiCeCu5

Alexandria ALEX

Alex-ID: agm005772255 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

LiCeCu5

Alex-ID

agm005772255

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

427.94

Å³

晶胞参数 a

5.0538

晶胞参数 b

8.2196

晶胞参数 c

10.3018

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

LiCeCu5

4.00 · 14.3%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.0029

eV/atom

形成能

-0.0660

eV/atom

校正后总能量

-116.4386

原始总能量

-116.4386

电子结构

间接带隙

0.0000

直接带隙

0.0056

费米能级态密度

27.9296

总磁矩

2.6680

μB

其他信息

原型 ID

ABC5_91_spg62

分解产物

LiCeCu4 CeCu6 LiCu2

计算时间

2023-07-14 09:18:19.929566

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: agm005772255).

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 agm005772255
data_agm005772255
_cell_length_a     5.05375
_cell_length_b     8.21964
_cell_length_c     10.30180
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       427.93710
_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
  Li1 Li 0.25000 0.85853 0.86191 1.00000
  Li2 Li 0.75000 0.64147 0.36191 1.00000
  Li3 Li 0.25000 0.35853 0.63809 1.00000
  Li4 Li 0.75000 0.14147 0.13809 1.00000
  Ce1 Ce 0.25000 0.24587 0.93569 1.00000
  Ce2 Ce 0.75000 0.25413 0.43569 1.00000
  Ce3 Ce 0.25000 0.74587 0.56431 1.00000
  Ce4 Ce 0.75000 0.75413 0.06431 1.00000
  Cu1 Cu 0.25000 0.59090 0.01553 1.00000
  Cu2 Cu 0.75000 0.90910 0.51553 1.00000
  Cu3 Cu 0.25000 0.09090 0.48447 1.00000
  Cu4 Cu 0.75000 0.40910 0.98447 1.00000
  Cu5 Cu 0.75000 0.31720 0.75181 1.00000
  Cu6 Cu 0.25000 0.18280 0.25181 1.00000
  Cu7 Cu 0.75000 0.81720 0.74819 1.00000
  Cu8 Cu 0.25000 0.68280 0.24819 1.00000
  Cu9 Cu 0.25000 0.94418 0.10017 1.00000
  Cu10 Cu 0.75000 0.55582 0.60017 1.00000
  Cu11 Cu 0.25000 0.44418 0.39983 1.00000
  Cu12 Cu 0.75000 0.05582 0.89983 1.00000
  Cu13 Cu 0.99608 0.43233 0.19022 1.00000
  Cu14 Cu 0.00392 0.06767 0.69022 1.00000
  Cu15 Cu 0.50392 0.93233 0.30978 1.00000
  Cu16 Cu 0.49608 0.56767 0.80978 1.00000
  Cu17 Cu 0.00392 0.56767 0.80978 1.00000
  Cu18 Cu 0.99608 0.93233 0.30978 1.00000
  Cu19 Cu 0.49608 0.06767 0.69022 1.00000
  Cu20 Cu 0.50392 0.43233 0.19022 1.00000

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