Ce(Er2Bi)2

Alexandria ALEX

Alex-ID: agm003449552 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Ce(Er2Bi)2

Alex-ID

agm003449552

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

423.55

Å³

晶胞参数 a

7.9933

晶胞参数 b

6.5608

晶胞参数 c

9.1880

α 角

90.00

β 角

118.48

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ce(Er2Bi)2

2.00 · 14.3%

8.00 · 57.1%

4.00 · 28.6%

能量与稳定性

凸包上方能量

0.1704

eV/atom

形成能

-0.3310

eV/atom

校正后总能量

-68.5282

原始总能量

-68.5282

电子结构

间接带隙

0.0000

直接带隙

0.0008

费米能级态密度

23.7551

总磁矩

2.0135

μB

其他信息

原型 ID

AB2C4_900_spg11

分解产物

Er5Bi3 CeErBi Er

计算时间

2022-02-16 13:43:56.340298

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: agm003449552).

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 agm003449552
data_agm003449552
_cell_length_a     7.99325
_cell_length_b     6.56084
_cell_length_c     9.18804
_cell_angle_alpha  90.00000
_cell_angle_beta   118.47507
_cell_angle_gamma  90.00000
_cell_volume       423.55156
_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 0.25672 0.75000 0.36239 1.00000
  Ce2 Ce 0.74328 0.25000 0.63761 1.00000
  Er1 Er 0.55307 0.49584 0.21264 1.00000
  Er2 Er 0.11915 0.75000 0.92404 1.00000
  Er3 Er 0.88085 0.25000 0.07596 1.00000
  Er4 Er 0.55307 0.00416 0.21264 1.00000
  Er5 Er 0.04215 0.25000 0.50934 1.00000
  Er6 Er 0.44693 0.99584 0.78736 1.00000
  Er7 Er 0.44693 0.50416 0.78736 1.00000
  Er8 Er 0.95785 0.75000 0.49066 1.00000
  Bi1 Bi 0.81569 0.75000 0.08402 1.00000
  Bi2 Bi 0.18431 0.25000 0.91598 1.00000
  Bi3 Bi 0.31293 0.25000 0.36342 1.00000
  Bi4 Bi 0.68707 0.75000 0.63658 1.00000

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