CeDy4Bi5

Alexandria ALEX

Alex-ID: agm006108244 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

CeDy4Bi5

Alex-ID

agm006108244

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

322.35

Å³

晶胞参数 a

4.5020

晶胞参数 b

6.3653

晶胞参数 c

11.9051

α 角

105.51

β 角

100.90

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CeDy4Bi5

1.00 · 10.0%

4.00 · 40.0%

5.00 · 50.0%

能量与稳定性

凸包上方能量

0.0022

eV/atom

形成能

-0.8438

eV/atom

校正后总能量

-52.1915

原始总能量

-52.1915

电子结构

间接带隙

0.0000

直接带隙

0.0022

费米能级态密度

7.5704

总磁矩

0.7407

μB

其他信息

原型 ID

AB4C5_34_spg71

分解产物

CeDy2Bi3 CeDy5Bi6

计算时间

2023-10-10 20:33:04

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: agm006108244).

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 agm006108244
data_agm006108244
_cell_length_a     4.50200
_cell_length_b     6.36531
_cell_length_c     11.90508
_cell_angle_alpha  105.50580
_cell_angle_beta   100.89903
_cell_angle_gamma  90.00000
_cell_volume       322.35166
_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
  Dy1 Dy 0.39919 0.39919 0.79838 1.00000
  Dy2 Dy 0.79793 0.79793 0.59586 1.00000
  Dy3 Dy 0.20207 0.20207 0.40414 1.00000
  Dy4 Dy 0.60081 0.60081 0.20162 1.00000
  Bi1 Bi 0.60232 0.10232 0.20465 1.00000
  Bi2 Bi 0.80041 0.30041 0.60083 1.00000
  Bi3 Bi 0.19959 0.69959 0.39917 1.00000
  Bi4 Bi 0.00000 0.50000 0.00000 1.00000
  Bi5 Bi 0.39768 0.89768 0.79535 1.00000

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