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Y11Er

Alexandria ALEX

Alex-ID: agm059673473 · 空间群: P2/m (#10)

基础信息

化学式
Y11Er
Alex-ID
agm059673473
元素数
2
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
386.02
ų
晶胞参数 a
6.2286
Å
晶胞参数 b
7.2025
Å
晶胞参数 c
8.8521
Å
α 角
90.00
°
β 角
103.58
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y11Er
Y
11.00 · 91.7%
Er
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0057
eV/atom
形成能
0.0014
eV/atom
校正后总能量
-75.6393
eV
原始总能量
-75.6393
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
18.9001
总磁矩
-0.0009
μB

其他信息

原型 ID

AB11_66_spg1

分解产物

Y15Er Y5Er

计算时间

2024-12-30 05:53:22

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: agm059673473).

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 agm059673473
data_agm059673473
_cell_length_a     6.22859
_cell_length_b     7.20250
_cell_length_c     8.85213
_cell_angle_alpha  90.00000
_cell_angle_beta   103.57799
_cell_angle_gamma  90.00000
_cell_volume       386.02000
_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 0.22222 0.24937 0.16641 1.00000
  Y2 Y 0.77778 0.75063 0.83359 1.00000
  Y3 Y 0.27755 0.50000 0.83485 1.00000
  Y4 Y 0.72245 0.50000 0.16515 1.00000
  Y5 Y 0.00000 0.24935 0.50000 1.00000
  Y6 Y 0.00000 0.75065 0.50000 1.00000
  Y7 Y 0.77778 0.24937 0.83359 1.00000
  Y8 Y 0.22222 0.75063 0.16641 1.00000
  Y9 Y 0.27907 0.00000 0.83410 1.00000
  Y10 Y 0.50000 0.50000 0.50000 1.00000
  Y11 Y 0.72093 0.00000 0.16590 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
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