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Y6Er

Alexandria ALEX

Alex-ID: agm044207920 · 空间群: P2_1/m (#11)

基础信息

化学式
Y6Er
Alex-ID
agm044207920
元素数
2
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
453.75
ų
晶胞参数 a
9.6234
Å
晶胞参数 b
5.6570
Å
晶胞参数 c
9.6232
Å
α 角
90.00
°
β 角
119.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y6Er
Y
12.00 · 85.7%
Er
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0075
eV/atom
形成能
0.0016
eV/atom
校正后总能量
-86.6595
eV
原始总能量
-86.6595
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
30.0333
总磁矩
0.1215
μB

其他信息

原型 ID

AB6_399_spg176

分解产物

Y15Er Y5Er

计算时间

2025-03-13 03:24:36

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: agm044207920).

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 agm044207920
data_agm044207920
_cell_length_a     9.62345
_cell_length_b     5.65699
_cell_length_c     9.62319
_cell_angle_alpha  90.00000
_cell_angle_beta   119.98801
_cell_angle_gamma  90.00000
_cell_volume       453.75148
_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 0.47490 0.75000 0.09481 1.00000
  Y2 Y 0.33367 0.75000 0.66760 1.00000
  Y3 Y 0.61989 0.75000 0.52442 1.00000
  Y4 Y 0.52510 0.25000 0.90519 1.00000
  Y5 Y 0.66633 0.25000 0.33240 1.00000
  Y6 Y 0.38011 0.25000 0.47558 1.00000
  Y7 Y 0.23615 0.25000 0.04627 1.00000
  Y8 Y 0.09510 0.25000 0.61933 1.00000
  Y9 Y 0.81104 0.25000 0.76271 1.00000
  Y10 Y 0.76385 0.75000 0.95373 1.00000
  Y11 Y 0.90490 0.75000 0.38067 1.00000
  Y12 Y 0.18896 0.75000 0.23729 1.00000
  Er1 Er 0.04740 0.75000 0.80885 1.00000
  Er2 Er 0.95260 0.25000 0.19115 1.00000
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