CeBeCu11

Alexandria ALEX

Alex-ID: agm005698504 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CeBeCu11

Alex-ID

agm005698504

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

171.61

Å³

晶胞参数 a

4.7871

晶胞参数 b

6.4455

晶胞参数 c

6.3791

α 角

82.68

β 角

67.96

γ 角

70.15

组成

元素组成（原子分数）

组成信息

化学式

CeBeCu11

1.00 · 7.7%

11.00 · 84.6%

能量与稳定性

凸包上方能量

0.0404

eV/atom

形成能

-0.0069

eV/atom

校正后总能量

-55.5093

原始总能量

-55.5093

电子结构

间接带隙

0.0000

直接带隙

0.0106

费米能级态密度

7.3545

总磁矩

0.5076

μB

其他信息

原型 ID

ABC11_5_spg12

分解产物

CeCu6 Be2Cu Cu

计算时间

2023-06-29 14:53:14.457672

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: agm005698504).

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 agm005698504
data_agm005698504
_cell_length_a     4.78706
_cell_length_b     6.44547
_cell_length_c     6.37909
_cell_angle_alpha  82.68189
_cell_angle_beta   67.96242
_cell_angle_gamma  70.15478
_cell_volume       171.61034
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.28827 0.23264 0.22029 1.00000
  Cu2 Cu 0.71173 0.76736 0.77971 1.00000
  Cu3 Cu 0.49143 0.76736 0.22029 1.00000
  Cu4 Cu 0.50857 0.23264 0.77971 1.00000
  Cu5 Cu 0.34742 0.64348 0.64702 1.00000
  Cu6 Cu 0.65258 0.35652 0.35298 1.00000
  Cu7 Cu 0.00556 0.35652 0.64702 1.00000
  Cu8 Cu 0.99444 0.64348 0.35298 1.00000
  Cu9 Cu 0.00000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Cu11 Cu 0.00000 0.00000 0.50000 1.00000

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