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Y17Er

Alexandria ALEX

Alex-ID: agm062154685 · 空间群: C2/m (#12)

基础信息

化学式
Y17Er
Alex-ID
agm062154685
元素数
2
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
578.15
ų
晶胞参数 a
6.2022
Å
晶胞参数 b
6.2022
Å
晶胞参数 c
17.4756
Å
α 角
86.62
°
β 角
93.38
°
γ 角
60.01
°

组成

元素组成(原子分数)
组成信息
化学式
Y17Er
Y
17.00 · 94.4%
Er
1.00 · 5.6%

能量与稳定性

凸包上方能量
0.0150
eV/atom
形成能
0.0117
eV/atom
校正后总能量
-114.2241
eV
原始总能量
-114.2241
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
27.0350
总磁矩
0.0002
μB

其他信息

原型 ID

AB17_3_spg12

分解产物

Y15Er Y

计算时间

2025-02-03 09:13:03

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: agm062154685).

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 agm062154685
data_agm062154685
_cell_length_a     6.20220
_cell_length_b     6.20220
_cell_length_c     17.47559
_cell_angle_alpha  86.61534
_cell_angle_beta   93.38466
_cell_angle_gamma  60.00710
_cell_volume       578.14540
_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 0.11064 0.88936 0.83196 1.00000
  Y2 Y 0.88936 0.11064 0.16804 1.00000
  Y3 Y 0.27689 0.72311 0.33427 1.00000
  Y4 Y 0.72311 0.27689 0.66573 1.00000
  Y5 Y 0.94471 0.38753 0.33428 1.00000
  Y6 Y 0.38753 0.94471 0.66572 1.00000
  Y7 Y 0.61247 0.05529 0.33428 1.00000
  Y8 Y 0.05529 0.61247 0.66572 1.00000
  Y9 Y 0.22273 0.44393 0.16818 1.00000
  Y10 Y 0.55607 0.77727 0.16818 1.00000
  Y11 Y 0.44393 0.22273 0.83182 1.00000
  Y12 Y 0.77727 0.55607 0.83182 1.00000
  Y13 Y 0.50000 0.50000 0.00000 1.00000
  Y14 Y 0.16659 0.16659 0.00000 1.00000
  Y15 Y 0.83341 0.83341 0.00000 1.00000
  Y16 Y 0.66666 0.66666 0.50000 1.00000
  Y17 Y 0.33334 0.33334 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
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