CeY2Bi3

Alexandria ALEX

Alex-ID: agm005644411 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

CeY2Bi3

Alex-ID

agm005644411

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

786.15

Å³

晶胞参数 a

6.4019

晶胞参数 b

9.0468

晶胞参数 c

13.5738

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

CeY2Bi3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0060

eV/atom

形成能

-0.8588

eV/atom

校正后总能量

-142.6238

原始总能量

-142.6238

电子结构

间接带隙

0.0000

直接带隙

0.0045

费米能级态密度

27.6671

总磁矩

3.2323

μB

其他信息

原型 ID

AB2C3_35_spg14

分解产物

CeY2Bi3

计算时间

2023-08-25 09:03:39.122484

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: agm005644411).

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 agm005644411
data_agm005644411
_cell_length_a     6.40186
_cell_length_b     9.04680
_cell_length_c     13.57381
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99943
_cell_volume       786.14562
_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 0.24958 0.87269 0.08146 1.00000
  Ce2 Ce 0.24958 0.37269 0.41854 1.00000
  Ce3 Ce 0.75042 0.62731 0.58146 1.00000
  Ce4 Ce 0.75042 0.12731 0.91854 1.00000
  Y1 Y 0.25087 0.87462 0.75227 1.00000
  Y2 Y 0.25087 0.37462 0.74773 1.00000
  Y3 Y 0.24959 0.87628 0.41584 1.00000
  Y4 Y 0.24959 0.37628 0.08416 1.00000
  Y5 Y 0.75041 0.62372 0.91584 1.00000
  Y6 Y 0.75041 0.12372 0.58416 1.00000
  Y7 Y 0.74913 0.62538 0.25227 1.00000
  Y8 Y 0.74913 0.12538 0.24773 1.00000
  Bi1 Bi 0.25043 0.62875 0.58463 1.00000
  Bi2 Bi 0.25043 0.12875 0.91537 1.00000
  Bi3 Bi 0.25041 0.62087 0.91501 1.00000
  Bi4 Bi 0.25041 0.12087 0.58499 1.00000
  Bi5 Bi 0.24916 0.62448 0.25049 1.00000
  Bi6 Bi 0.24916 0.12448 0.24951 1.00000
  Bi7 Bi 0.75084 0.87552 0.75049 1.00000
  Bi8 Bi 0.75084 0.37552 0.74951 1.00000
  Bi9 Bi 0.74959 0.87913 0.41501 1.00000
  Bi10 Bi 0.74959 0.37913 0.08499 1.00000
  Bi11 Bi 0.74957 0.87125 0.08463 1.00000
  Bi12 Bi 0.74957 0.37125 0.41537 1.00000

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