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Y2ErN3

Alexandria ALEX

Alex-ID: agm017158666 · 空间群: C2/c (#15)

基础信息

化学式
Y2ErN3
Alex-ID
agm017158666
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
175.97
ų
晶胞参数 a
5.9956
Å
晶胞参数 b
5.9956
Å
晶胞参数 c
5.9950
Å
α 角
80.41
°
β 角
80.41
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y2ErN3
Y
4.00 · 33.3%
Er
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0009
eV/atom
形成能
-1.9092
eV/atom
校正后总能量
-105.6029
eV
原始总能量
-105.6029
eV

电子结构

间接带隙
0.4393
eV
直接带隙
0.9423
eV
费米能级态密度
0.0239
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

ErN YN

计算时间

2024-11-17 04:07:47.019195

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: agm017158666).

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 agm017158666
data_agm017158666
_cell_length_a     5.99565
_cell_length_b     5.99565
_cell_length_c     5.99504
_cell_angle_alpha  80.40755
_cell_angle_beta   80.40755
_cell_angle_gamma  119.99705
_cell_volume       175.97175
_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 0.08336 0.91664 0.25000 1.00000
  Y2 Y 0.74969 0.25031 0.25000 1.00000
  Y3 Y 0.91664 0.08336 0.75000 1.00000
  Y4 Y 0.25031 0.74969 0.75000 1.00000
  Er1 Er 0.41701 0.58299 0.25000 1.00000
  Er2 Er 0.58299 0.41701 0.75000 1.00000
  N1 N 0.82893 0.66449 0.99988 1.00000
  N2 N 0.66449 0.82893 0.49988 1.00000
  N3 N 0.50000 0.00000 0.00000 1.00000
  N4 N 0.17107 0.33551 0.00012 1.00000
  N5 N 0.00000 0.50000 0.50000 1.00000
  N6 N 0.33551 0.17107 0.50012 1.00000
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