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Y3HoEr4N8

Alexandria ALEX

Alex-ID: agm046417618 · 空间群: R-3m (#166)

基础信息

化学式
Y3HoEr4N8
Alex-ID
agm046417618
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
232.30
ų
晶胞参数 a
6.9000
Å
晶胞参数 b
6.9000
Å
晶胞参数 c
6.9000
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y3HoEr4N8
Y
3.00 · 18.8%
Ho
1.00 · 6.3%
Er
4.00 · 25.0%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0025
eV/atom
形成能
-1.9298
eV/atom
校正后总能量
-136.7151
eV
原始总能量
-136.7151
eV

电子结构

间接带隙
0.1209
eV
直接带隙
0.1209
eV
费米能级态密度
0.4763
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_63_spg12

分解产物

HoEr4N5 YN

计算时间

2025-01-15 05:22:20

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: agm046417618).

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 agm046417618
data_agm046417618
_cell_length_a     6.89996
_cell_length_b     6.89996
_cell_length_c     6.89996
_cell_angle_alpha  60.00222
_cell_angle_beta   60.00222
_cell_angle_gamma  60.00222
_cell_volume       232.29904
_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 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  N1 N 0.75190 0.25043 0.25043 1.00000
  N2 N 0.25043 0.75190 0.25043 1.00000
  N3 N 0.24879 0.24879 0.24879 1.00000
  N4 N 0.25043 0.25043 0.75190 1.00000
  N5 N 0.74957 0.74957 0.24810 1.00000
  N6 N 0.75121 0.75121 0.75121 1.00000
  N7 N 0.74957 0.24810 0.74957 1.00000
  N8 N 0.24810 0.74957 0.74957 1.00000
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