导航

HEAS Data Platform · 材料科学计算数据库

Ce2YEr

Alexandria ALEX

Alex-ID: agm005709786 · 空间群: C2/c (#15)

基础信息

化学式
Ce2YEr
Alex-ID
agm005709786
元素数
3
位点数
8
空间群
C2/c (#15)
晶系
monoclinic
体积
236.47
ų
晶胞参数 a
9.2783
Å
晶胞参数 b
6.4771
Å
晶胞参数 c
6.5675
Å
α 角
60.47
°
β 角
68.95
°
γ 角
43.52
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2YEr
Ce
4.00 · 50.0%
Y
2.00 · 25.0%
Er
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1737
eV/atom
形成能
0.1706
eV/atom
校正后总能量
-44.4225
eV
原始总能量
-44.4225
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0194
eV
费米能级态密度
17.9491
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_6773_spg21

分解产物

YEr5 Y5Er Ce

计算时间

2023-07-13 20:36:28.823090

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: agm005709786).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005709786
data_agm005709786
_cell_length_a     9.27825
_cell_length_b     6.47711
_cell_length_c     6.56751
_cell_angle_alpha  60.47449
_cell_angle_beta   68.94505
_cell_angle_gamma  43.51710
_cell_volume       236.47331
_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 0.71321 0.27330 0.96557 1.00000
  Ce2 Ce 0.28679 0.72670 0.03443 1.00000
  Ce3 Ce 0.78646 0.76537 0.96643 1.00000
  Ce4 Ce 0.21354 0.23463 0.03357 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.24970 0.71348 0.57491 1.00000
  Er2 Er 0.75030 0.28652 0.42509 1.00000
获取直接链接