导航

HEAS Data Platform · 材料科学计算数据库

YEr2

Alexandria ALEX

Alex-ID: agm016328362 · 空间群: P2_1/m (#11)

基础信息

化学式
YEr2
Alex-ID
agm016328362
元素数
2
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
373.79
ų
晶胞参数 a
8.7476
Å
晶胞参数 b
3.5638
Å
晶胞参数 c
12.3379
Å
α 角
90.00
°
β 角
103.63
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
YEr2
Y
4.00 · 33.3%
Er
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0081
eV/atom
形成能
0.0020
eV/atom
校正后总能量
-62.3314
eV
原始总能量
-62.3314
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0058
eV
费米能级态密度
17.1017
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_3037_spg11

分解产物

YEr5 Y5Er

计算时间

2024-12-24 02:07:26

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: agm016328362).

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 agm016328362
data_agm016328362
_cell_length_a     8.74755
_cell_length_b     3.56383
_cell_length_c     12.33789
_cell_angle_alpha  90.00000
_cell_angle_beta   103.63409
_cell_angle_gamma  90.00000
_cell_volume       373.79234
_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
  Y1 Y 0.83609 0.25000 0.76398 1.00000
  Y2 Y 0.49793 0.75000 0.62535 1.00000
  Y3 Y 0.16391 0.75000 0.23602 1.00000
  Y4 Y 0.50207 0.25000 0.37465 1.00000
  Er1 Er 0.83648 0.75000 0.51383 1.00000
  Er2 Er 0.50038 0.25000 0.87655 1.00000
  Er3 Er 0.16764 0.75000 0.73664 1.00000
  Er4 Er 0.16582 0.25000 0.98568 1.00000
  Er5 Er 0.83418 0.75000 0.01432 1.00000
  Er6 Er 0.83236 0.25000 0.26336 1.00000
  Er7 Er 0.16352 0.25000 0.48617 1.00000
  Er8 Er 0.49962 0.75000 0.12345 1.00000
获取直接链接